GENERAL INFO

Title: 000010371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -361.121724295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4770 3.8567 0.0010 4.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1442 -44.4607 -47.6355 0.4613 -0.0041 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -361.121724393 Eh
Zero-point correction 0.095433 Eh
Thermal correction to Energy 0.101827 Eh
Thermal correction to Enthalpy 0.102771 Eh
Thermal correction to Gibbs Free Energy 0.064690 Eh
Sum of electronic and zero-point Energies -361.026291 Eh
Sum of electronic and thermal Energies -361.019898 Eh
Sum of electronic and thermal Enthalpies -361.018954 Eh
Sum of electronic and thermal Free Energies -361.057034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5003 3.8417 -0.0010 4.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9516 -44.5920 -47.6356 -0.6043 -0.0042 0.0011

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