GENERAL INFO

Title: 000036906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 1
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: -650.731676852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8196 -0.1828 -0.2656 0.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4977 -63.3804 -93.9292 -0.8597 2.2619 0.7724

JOB |

Energies

Energy Value Units
SCF Done: -650.731673371 Eh
Zero-point correction 0.258558 Eh
Thermal correction to Energy 0.273417 Eh
Thermal correction to Enthalpy 0.274361 Eh
Thermal correction to Gibbs Free Energy 0.216576 Eh
Sum of electronic and zero-point Energies -650.473115 Eh
Sum of electronic and thermal Energies -650.458256 Eh
Sum of electronic and thermal Enthalpies -650.457312 Eh
Sum of electronic and thermal Free Energies -650.515097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8171 0.1676 0.2823 0.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7432 -63.4482 -93.7748 0.7212 -2.1398 1.9797

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