GENERAL INFO

Title: 000012092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -554.058586689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6524 -1.3106 -0.1405 5.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8889 -67.5563 -74.3679 7.4551 0.5632 0.4446

JOB |

Energies

Energy Value Units
SCF Done: -554.058590948 Eh
Zero-point correction 0.184082 Eh
Thermal correction to Energy 0.195855 Eh
Thermal correction to Enthalpy 0.196799 Eh
Thermal correction to Gibbs Free Energy 0.146079 Eh
Sum of electronic and zero-point Energies -553.874509 Eh
Sum of electronic and thermal Energies -553.862736 Eh
Sum of electronic and thermal Enthalpies -553.861792 Eh
Sum of electronic and thermal Free Energies -553.912512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6382 1.3792 0.0043 5.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5305 -67.7463 -74.3952 -7.5829 -0.0058 -0.0030

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