GENERAL INFO

Title: 000081501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49936
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: -614.835502535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6326 2.1065 -1.2538 2.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0259 -90.9463 -87.0902 0.5885 -2.9060 3.0934

JOB |

Energies

Energy Value Units
SCF Done: -614.835422101 Eh
Zero-point correction 0.284781 Eh
Thermal correction to Energy 0.298656 Eh
Thermal correction to Enthalpy 0.299600 Eh
Thermal correction to Gibbs Free Energy 0.241740 Eh
Sum of electronic and zero-point Energies -614.550641 Eh
Sum of electronic and thermal Energies -614.536766 Eh
Sum of electronic and thermal Enthalpies -614.535822 Eh
Sum of electronic and thermal Free Energies -614.593682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7336 2.4205 0.1243 2.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0120 -92.9426 -85.4696 -1.0330 -2.2352 -0.1929

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