GENERAL INFO

Title: nitrosobenzyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270679
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H5NO
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
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: -361.138036094 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.138036094 Eh
Zero-point correction 0.097752 Eh
Thermal correction to Energy 0.103916 Eh
Thermal correction to Enthalpy 0.104861 Eh
Thermal correction to Gibbs Free Energy 0.067353 Eh
Sum of electronic and zero-point Energies -361.040284 Eh
Sum of electronic and thermal Energies -361.034120 Eh
Sum of electronic and thermal Enthalpies -361.033175 Eh
Sum of electronic and thermal Free Energies -361.070683 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -361.138036094 Eh

Energy Value Units
HF -361.1380361 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.138036094 Eh

Energy Value Units
HF -361.1380361 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2442 0.2893 -0.0000 4.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0731 -40.4719 -47.1939 -0.5622 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -361.138036094 Eh

Energy Value Units
HF -361.1380361 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2442 0.2893 -0.0000 4.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0731 -40.4719 -47.1939 -0.5622 0.0000 0.0001

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