GENERAL INFO

Title: 000152274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 3
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: -780.158501554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2196 0.8850 0.0960 5.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6598 -87.8341 -100.1148 -7.9704 -0.4073 -0.1041

JOB |

Energies

Energy Value Units
SCF Done: -780.158501027 Eh
Zero-point correction 0.189155 Eh
Thermal correction to Energy 0.202479 Eh
Thermal correction to Enthalpy 0.203423 Eh
Thermal correction to Gibbs Free Energy 0.148392 Eh
Sum of electronic and zero-point Energies -779.969346 Eh
Sum of electronic and thermal Energies -779.956022 Eh
Sum of electronic and thermal Enthalpies -779.955078 Eh
Sum of electronic and thermal Free Energies -780.010109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2106 -0.9364 0.0973 5.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2829 -87.6614 -100.0966 -7.7790 0.2347 0.3414

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