GENERAL INFO

Title: 000090514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65253
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: -554.037775228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6133 0.9882 -1.0724 1.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9165 -69.0527 -68.8728 1.3937 4.1464 0.4194

JOB |

Energies

Energy Value Units
SCF Done: -554.037769659 Eh
Zero-point correction 0.183659 Eh
Thermal correction to Energy 0.195850 Eh
Thermal correction to Enthalpy 0.196794 Eh
Thermal correction to Gibbs Free Energy 0.143472 Eh
Sum of electronic and zero-point Energies -553.854110 Eh
Sum of electronic and thermal Energies -553.841920 Eh
Sum of electronic and thermal Enthalpies -553.840975 Eh
Sum of electronic and thermal Free Energies -553.894298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7635 -1.1102 -0.8283 1.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7863 -69.1109 -69.1376 1.5213 -3.7360 -0.6410

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