GENERAL INFO

Title: 000011360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -476.501792226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3372 5.2174 -0.0001 8.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6568 -61.7369 -67.9615 4.7860 -0.0024 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -476.501795368 Eh
Zero-point correction 0.137474 Eh
Thermal correction to Energy 0.145455 Eh
Thermal correction to Enthalpy 0.146399 Eh
Thermal correction to Gibbs Free Energy 0.104682 Eh
Sum of electronic and zero-point Energies -476.364322 Eh
Sum of electronic and thermal Energies -476.356340 Eh
Sum of electronic and thermal Enthalpies -476.355396 Eh
Sum of electronic and thermal Free Energies -476.397114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4066 -5.1319 -0.0001 8.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0178 -61.6435 -67.9616 5.0215 0.0013 -0.0024

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