GENERAL INFO

Title: 000009218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -551.564221199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9185 -2.7797 1.2318 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7513 -71.4356 -70.3531 5.9304 2.4762 -2.0244

JOB |

Energies

Energy Value Units
SCF Done: -551.564223713 Eh
Zero-point correction 0.139720 Eh
Thermal correction to Energy 0.148385 Eh
Thermal correction to Enthalpy 0.149329 Eh
Thermal correction to Gibbs Free Energy 0.106008 Eh
Sum of electronic and zero-point Energies -551.424504 Eh
Sum of electronic and thermal Energies -551.415838 Eh
Sum of electronic and thermal Enthalpies -551.414894 Eh
Sum of electronic and thermal Free Energies -551.458216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8949 2.7814 1.2830 4.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6427 -71.4400 -70.1343 6.3952 -2.8522 1.9176

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