GENERAL INFO

Title: 000096005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64643
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: -553.839961132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7534 -3.3616 -0.0002 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1553 -62.9169 -81.0974 14.2149 0.0009 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -553.839956352 Eh
Zero-point correction 0.171271 Eh
Thermal correction to Energy 0.181275 Eh
Thermal correction to Enthalpy 0.182220 Eh
Thermal correction to Gibbs Free Energy 0.135451 Eh
Sum of electronic and zero-point Energies -553.668685 Eh
Sum of electronic and thermal Energies -553.658681 Eh
Sum of electronic and thermal Enthalpies -553.657737 Eh
Sum of electronic and thermal Free Energies -553.704505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 -3.3826 -0.0002 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5170 -63.3194 -81.0974 14.1095 0.0007 -0.0013

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