GENERAL INFO

Title: nitrobenzyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270682
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H5NO2
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: -436.270939320 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -436.270939320 Eh
Zero-point correction 0.103854 Eh
Thermal correction to Energy 0.110627 Eh
Thermal correction to Enthalpy 0.111571 Eh
Thermal correction to Gibbs Free Energy 0.071892 Eh
Sum of electronic and zero-point Energies -436.167085 Eh
Sum of electronic and thermal Energies -436.160312 Eh
Sum of electronic and thermal Enthalpies -436.159368 Eh
Sum of electronic and thermal Free Energies -436.199047 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -436.270939320 Eh

Energy Value Units
HF -436.2709393 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -436.270939320 Eh

Energy Value Units
HF -436.2709393 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9956 0.0006 0.0014 4.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9446 -47.1881 -52.1966 0.0020 0.0044 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -436.270939320 Eh

Energy Value Units
HF -436.2709393 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9956 0.0006 0.0014 4.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9445 -47.1881 -52.1966 0.0020 0.0044 -0.0070

Report data Creative Commons License
This HTML file Creative Commons License