GENERAL INFO

Title: 000038296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -590.929217545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5768 -3.7977 -0.0505 7.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0137 -68.7348 -76.2782 7.1656 -0.1440 -0.0730

JOB |

Energies

Energy Value Units
SCF Done: -590.929201202 Eh
Zero-point correction 0.166760 Eh
Thermal correction to Energy 0.178582 Eh
Thermal correction to Enthalpy 0.179526 Eh
Thermal correction to Gibbs Free Energy 0.128106 Eh
Sum of electronic and zero-point Energies -590.762441 Eh
Sum of electronic and thermal Energies -590.750619 Eh
Sum of electronic and thermal Enthalpies -590.749675 Eh
Sum of electronic and thermal Free Energies -590.801095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4070 4.0779 0.0530 7.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8414 -69.6572 -76.2774 -8.3325 0.1494 -0.0800

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