GENERAL INFO

Title: 000013389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10065
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: -361.121629713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5742 1.8570 0.0005 1.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0103 -37.2312 -47.6509 -2.3575 -0.0006 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -361.121629323 Eh
Zero-point correction 0.095537 Eh
Thermal correction to Energy 0.101894 Eh
Thermal correction to Enthalpy 0.102838 Eh
Thermal correction to Gibbs Free Energy 0.064831 Eh
Sum of electronic and zero-point Energies -361.026093 Eh
Sum of electronic and thermal Energies -361.019736 Eh
Sum of electronic and thermal Enthalpies -361.018791 Eh
Sum of electronic and thermal Free Energies -361.056798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5675 1.8590 0.0005 1.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9373 -37.2671 -47.6509 -2.3534 -0.0007 0.0007

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