GENERAL INFO

Title: 000075245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -553.854255750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0738 3.7720 -0.0277 3.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6697 -69.0379 -81.1925 -14.7048 0.1112 0.0253

JOB |

Energies

Energy Value Units
SCF Done: -553.854258169 Eh
Zero-point correction 0.171491 Eh
Thermal correction to Energy 0.180818 Eh
Thermal correction to Enthalpy 0.181762 Eh
Thermal correction to Gibbs Free Energy 0.136927 Eh
Sum of electronic and zero-point Energies -553.682767 Eh
Sum of electronic and thermal Energies -553.673440 Eh
Sum of electronic and thermal Enthalpies -553.672496 Eh
Sum of electronic and thermal Free Energies -553.717331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0615 3.7754 0.0289 3.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3823 -69.2345 -81.1925 14.3537 0.1144 -0.0195

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