GENERAL INFO

Title: 000114016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.528529073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3808 -1.8885 -0.3899 5.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2836 -79.5456 -95.8450 -8.1382 -2.7802 1.3228

JOB |

Energies

Energy Value Units
SCF Done: -765.528577826 Eh
Zero-point correction 0.305663 Eh
Thermal correction to Energy 0.322526 Eh
Thermal correction to Enthalpy 0.323470 Eh
Thermal correction to Gibbs Free Energy 0.260889 Eh
Sum of electronic and zero-point Energies -765.222915 Eh
Sum of electronic and thermal Energies -765.206052 Eh
Sum of electronic and thermal Enthalpies -765.205108 Eh
Sum of electronic and thermal Free Energies -765.267689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2075 -1.8729 -0.0910 5.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9930 -78.0915 -96.0115 12.0823 0.5983 0.4145

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