GENERAL INFO

Title: 000222960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO
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: -594.223263050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3372 2.4445 -0.1862 3.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2294 -90.7192 -80.1686 0.5097 0.1264 0.6190

JOB |

Energies

Energy Value Units
SCF Done: -594.223245370 Eh
Zero-point correction 0.220657 Eh
Thermal correction to Energy 0.232702 Eh
Thermal correction to Enthalpy 0.233646 Eh
Thermal correction to Gibbs Free Energy 0.182346 Eh
Sum of electronic and zero-point Energies -594.002589 Eh
Sum of electronic and thermal Energies -593.990543 Eh
Sum of electronic and thermal Enthalpies -593.989599 Eh
Sum of electronic and thermal Free Energies -594.040900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2866 -2.4987 0.0018 3.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6756 -90.9475 -80.1355 0.1327 0.0092 0.0163

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