GENERAL INFO

Title: 000187633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111389
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: -552.819629463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6699 1.1062 1.6121 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8485 -65.1216 -69.9260 -5.1293 -4.3400 -0.6324

JOB |

Energies

Energy Value Units
SCF Done: -552.819654577 Eh
Zero-point correction 0.162673 Eh
Thermal correction to Energy 0.172444 Eh
Thermal correction to Enthalpy 0.173388 Eh
Thermal correction to Gibbs Free Energy 0.127856 Eh
Sum of electronic and zero-point Energies -552.656982 Eh
Sum of electronic and thermal Energies -552.647210 Eh
Sum of electronic and thermal Enthalpies -552.646266 Eh
Sum of electronic and thermal Free Energies -552.691798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6203 1.2888 1.5567 3.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2758 -64.1604 -70.0885 -3.8820 -4.5515 -0.1071

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