GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315415
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C8H7N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -363.837839312 Eh

JOB |

Energies

Energy Value Units
SCF Done: -363.837839312 Eh
Zero-point correction 0.129666 Eh
Thermal correction to Energy 0.135982 Eh
Thermal correction to Enthalpy 0.136926 Eh
Thermal correction to Gibbs Free Energy 0.099337 Eh
Sum of electronic and zero-point Energies -363.708174 Eh
Sum of electronic and thermal Energies -363.701857 Eh
Sum of electronic and thermal Enthalpies -363.700913 Eh
Sum of electronic and thermal Free Energies -363.738502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8820 -1.9701 0.0000 2.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7898 -42.9426 -58.7839 -2.0788 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.837839312 Eh

Energy Value Units
HF -363.8378393 Eh

JOB |

Energies

Energy Value Units
SCF Done: -363.837839312 Eh

Energy Value Units
HF -363.8378393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8820 -1.9701 0.0000 2.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7898 -42.9426 -58.7839 -2.0788 0.0000 0.0000

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