GENERAL INFO

Title: benomyl_CONF91_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251687
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.397512366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8252 1.2151 0.3351 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0503 -118.0907 -127.0848 -8.1053 0.6236 -1.2406

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Energies

Energy Value Units
SCF Done: -989.397512366 Eh
Zero-point correction 0.318189 Eh
Thermal correction to Energy 0.338204 Eh
Thermal correction to Enthalpy 0.339149 Eh
Thermal correction to Gibbs Free Energy 0.267084 Eh
Sum of electronic and zero-point Energies -989.079323 Eh
Sum of electronic and thermal Energies -989.059308 Eh
Sum of electronic and thermal Enthalpies -989.058364 Eh
Sum of electronic and thermal Free Energies -989.130428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8252 1.2151 0.3351 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0503 -118.0907 -127.0848 -8.1053 0.6236 -1.2406

JOB |

Energies

Energy Value Units
SCF Done: -989.397512366 Eh

Energy Value Units
HF -989.3975124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8252 1.2151 0.3351 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0502 -118.0906 -127.0848 -8.1053 0.6236 -1.2406

JOB |

Energies

Energy Value Units
SCF Done: -989.397512366 Eh

Energy Value Units
HF -989.3975124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8252 1.2151 0.3351 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0502 -118.0906 -127.0848 -8.1053 0.6236 -1.2406

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -989.467543264 Eh

Energy Value Units
HF -989.4675433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6540 1.2118 0.3082 1.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1570 -118.5391 -126.5598 -8.1113 0.5793 -1.2723

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