GENERAL INFO

Title: 000088721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56279
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: -614.825618710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5361 0.6901 -0.5017 3.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4227 -82.7796 -96.1687 -0.1688 -1.2733 0.1716

JOB |

Energies

Energy Value Units
SCF Done: -614.825615978 Eh
Zero-point correction 0.282770 Eh
Thermal correction to Energy 0.297267 Eh
Thermal correction to Enthalpy 0.298211 Eh
Thermal correction to Gibbs Free Energy 0.239577 Eh
Sum of electronic and zero-point Energies -614.542846 Eh
Sum of electronic and thermal Energies -614.528349 Eh
Sum of electronic and thermal Enthalpies -614.527405 Eh
Sum of electronic and thermal Free Energies -614.586039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5115 -0.8283 0.4656 3.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1500 -82.7545 -96.1491 0.0052 1.5367 0.2794

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