GENERAL INFO

Title: benomyl_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251757
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: -989.399227423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6282 1.4910 0.4228 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6895 -122.3927 -127.1465 6.4768 -2.3466 -1.1444

JOB |

Energies

Energy Value Units
SCF Done: -989.399227423 Eh
Zero-point correction 0.318574 Eh
Thermal correction to Energy 0.338305 Eh
Thermal correction to Enthalpy 0.339249 Eh
Thermal correction to Gibbs Free Energy 0.268381 Eh
Sum of electronic and zero-point Energies -989.080653 Eh
Sum of electronic and thermal Energies -989.060922 Eh
Sum of electronic and thermal Enthalpies -989.059978 Eh
Sum of electronic and thermal Free Energies -989.130847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6282 1.4910 0.4228 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6895 -122.3926 -127.1465 6.4768 -2.3466 -1.1444

JOB |

Energies

Energy Value Units
SCF Done: -989.399227423 Eh

Energy Value Units
HF -989.3992274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6282 1.4910 0.4228 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6895 -122.3927 -127.1465 6.4768 -2.3466 -1.1444

JOB |

Energies

Energy Value Units
SCF Done: -989.399227423 Eh

Energy Value Units
HF -989.3992274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6282 1.4910 0.4228 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6895 -122.3927 -127.1465 6.4768 -2.3466 -1.1444

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.469041924 Eh

Energy Value Units
HF -989.4690419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4836 1.4445 0.3841 1.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7862 -122.7867 -126.6379 6.3745 -2.2653 -1.2331

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