GENERAL INFO

Title: 000015399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 2
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: -628.966357158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5459 -0.0279 -0.0589 0.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1899 -89.9423 -82.5593 -0.0531 -0.1825 -6.3996

JOB |

Energies

Energy Value Units
SCF Done: -628.966356938 Eh
Zero-point correction 0.172250 Eh
Thermal correction to Energy 0.184289 Eh
Thermal correction to Enthalpy 0.185233 Eh
Thermal correction to Gibbs Free Energy 0.132713 Eh
Sum of electronic and zero-point Energies -628.794107 Eh
Sum of electronic and thermal Energies -628.782068 Eh
Sum of electronic and thermal Enthalpies -628.781124 Eh
Sum of electronic and thermal Free Energies -628.833644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5460 -0.0281 0.0581 0.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1287 -90.0078 -82.4931 0.0634 -0.2102 6.3611

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