GENERAL INFO

Title: benomyl_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251734
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: -989.398792293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3400 1.4362 0.4707 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8759 -123.1950 -127.0500 -4.1223 3.8971 -1.2181

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Energies

Energy Value Units
SCF Done: -989.398792293 Eh
Zero-point correction 0.318194 Eh
Thermal correction to Energy 0.338132 Eh
Thermal correction to Enthalpy 0.339076 Eh
Thermal correction to Gibbs Free Energy 0.267308 Eh
Sum of electronic and zero-point Energies -989.080598 Eh
Sum of electronic and thermal Energies -989.060660 Eh
Sum of electronic and thermal Enthalpies -989.059716 Eh
Sum of electronic and thermal Free Energies -989.131484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3400 1.4362 0.4707 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8758 -123.1949 -127.0500 -4.1223 3.8971 -1.2181

JOB |

Energies

Energy Value Units
SCF Done: -989.398792293 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3400 1.4362 0.4707 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8759 -123.1950 -127.0500 -4.1223 3.8971 -1.2181

JOB |

Energies

Energy Value Units
SCF Done: -989.398792293 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3400 1.4362 0.4707 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8759 -123.1950 -127.0500 -4.1223 3.8971 -1.2181

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468749925 Eh

Energy Value Units
HF -989.4687499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2010 1.3724 0.4201 1.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0228 -123.5413 -126.5564 -3.9768 3.8092 -1.3204

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