GENERAL INFO

Title: 000045590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 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: -614.845857849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3411 -2.6779 -1.0698 2.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3981 -79.0541 -95.8855 -3.4623 -2.8558 1.3803

JOB |

Energies

Energy Value Units
SCF Done: -614.845863073 Eh
Zero-point correction 0.282817 Eh
Thermal correction to Energy 0.297697 Eh
Thermal correction to Enthalpy 0.298641 Eh
Thermal correction to Gibbs Free Energy 0.239467 Eh
Sum of electronic and zero-point Energies -614.563046 Eh
Sum of electronic and thermal Energies -614.548166 Eh
Sum of electronic and thermal Enthalpies -614.547222 Eh
Sum of electronic and thermal Free Energies -614.606396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4774 -2.5301 -1.3424 2.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8118 -79.9175 -95.5360 -3.7703 -3.5291 2.8372

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