GENERAL INFO

Title: 000022244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -629.011739082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5661 -0.6801 0.0021 0.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9288 -64.7605 -86.6042 -2.2406 -0.1608 -0.3008

JOB |

Energies

Energy Value Units
SCF Done: -629.011748549 Eh
Zero-point correction 0.175765 Eh
Thermal correction to Energy 0.186766 Eh
Thermal correction to Enthalpy 0.187710 Eh
Thermal correction to Gibbs Free Energy 0.139137 Eh
Sum of electronic and zero-point Energies -628.835984 Eh
Sum of electronic and thermal Energies -628.824983 Eh
Sum of electronic and thermal Enthalpies -628.824038 Eh
Sum of electronic and thermal Free Energies -628.872611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5702 0.6767 0.0021 0.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7693 -64.7855 -86.6118 -2.3737 0.0029 -0.0044

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