GENERAL INFO

Title: 000036571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -552.794452283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1837 -0.9971 -0.1104 2.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9294 -67.4804 -73.9232 19.2994 0.2171 -6.0321

JOB |

Energies

Energy Value Units
SCF Done: -552.794457815 Eh
Zero-point correction 0.159353 Eh
Thermal correction to Energy 0.171000 Eh
Thermal correction to Enthalpy 0.171945 Eh
Thermal correction to Gibbs Free Energy 0.120590 Eh
Sum of electronic and zero-point Energies -552.635105 Eh
Sum of electronic and thermal Energies -552.623457 Eh
Sum of electronic and thermal Enthalpies -552.622513 Eh
Sum of electronic and thermal Free Energies -552.673868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1364 1.0817 0.2037 2.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5805 -68.6349 -74.3892 -18.9629 -0.5029 -6.4491

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