GENERAL INFO

Title: 000021232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -627.730195674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9689 -1.7505 0.0005 8.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7536 -74.1674 -81.3820 5.2417 -0.0094 0.0320

JOB |

Energies

Energy Value Units
SCF Done: -627.730194256 Eh
Zero-point correction 0.149530 Eh
Thermal correction to Energy 0.161013 Eh
Thermal correction to Enthalpy 0.161957 Eh
Thermal correction to Gibbs Free Energy 0.110618 Eh
Sum of electronic and zero-point Energies -627.580664 Eh
Sum of electronic and thermal Energies -627.569181 Eh
Sum of electronic and thermal Enthalpies -627.568237 Eh
Sum of electronic and thermal Free Energies -627.619577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9756 -1.7198 0.0029 8.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7245 -74.1663 -81.3821 -5.2105 0.0119 0.0016

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