GENERAL INFO

Title: Benzoximate_CONF67_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352394
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H18ClNO5
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: -1588.12109825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0010 -1.1982 0.3022 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2806 -157.0052 -136.5309 -5.8882 7.2106 4.6200

JOB |

Energies

Energy Value Units
SCF Done: -1588.12109825 Eh
Zero-point correction 0.331173 Eh
Thermal correction to Energy 0.355900 Eh
Thermal correction to Enthalpy 0.356844 Eh
Thermal correction to Gibbs Free Energy 0.272601 Eh
Sum of electronic and zero-point Energies -1587.789925 Eh
Sum of electronic and thermal Energies -1587.765199 Eh
Sum of electronic and thermal Enthalpies -1587.764254 Eh
Sum of electronic and thermal Free Energies -1587.848497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0010 -1.1982 0.3022 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2806 -157.0052 -136.5309 -5.8882 7.2106 4.6200

JOB |

Energies

Energy Value Units
SCF Done: -1588.12109825 Eh

Energy Value Units
HF -1588.1210983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0010 -1.1982 0.3022 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2806 -157.0052 -136.5309 -5.8882 7.2106 4.6200

JOB |

Energies

Energy Value Units
SCF Done: -1588.12109825 Eh

Energy Value Units
HF -1588.1210983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0010 -1.1982 0.3022 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2806 -157.0052 -136.5309 -5.8882 7.2106 4.6200

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.20775033 Eh

Energy Value Units
HF -1588.2077503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8345 -1.2054 0.2696 1.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4301 -156.8462 -136.9900 -5.9269 7.1329 4.4115

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