GENERAL INFO

Title: 000064479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39991
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: -614.860526366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8780 -3.4412 0.0004 3.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9054 -88.1099 -91.8299 8.3504 -0.0014 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -614.860536179 Eh
Zero-point correction 0.288509 Eh
Thermal correction to Energy 0.299933 Eh
Thermal correction to Enthalpy 0.300877 Eh
Thermal correction to Gibbs Free Energy 0.249540 Eh
Sum of electronic and zero-point Energies -614.572027 Eh
Sum of electronic and thermal Energies -614.560603 Eh
Sum of electronic and thermal Enthalpies -614.559659 Eh
Sum of electronic and thermal Free Energies -614.610996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8576 -3.4463 0.0004 3.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9256 -88.3468 -91.8299 8.5995 -0.0014 -0.0011

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