GENERAL INFO

Title: 000127089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67747
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: -552.842341465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6538 -1.8011 -0.0002 1.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1464 -63.3375 -75.2166 -13.1425 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.842360332 Eh
Zero-point correction 0.162877 Eh
Thermal correction to Energy 0.173104 Eh
Thermal correction to Enthalpy 0.174048 Eh
Thermal correction to Gibbs Free Energy 0.127484 Eh
Sum of electronic and zero-point Energies -552.679484 Eh
Sum of electronic and thermal Energies -552.669256 Eh
Sum of electronic and thermal Enthalpies -552.668312 Eh
Sum of electronic and thermal Free Energies -552.714876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5488 -1.8358 0.0002 1.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5708 -64.9155 -75.2166 12.2610 -0.0005 -0.0001

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