GENERAL INFO

Title: 000084756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -882.446286130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 2.7178 -0.0597 2.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1877 -114.2934 -137.4720 -0.0080 -0.0109 1.0346

JOB |

Energies

Energy Value Units
SCF Done: -882.446262388 Eh
Zero-point correction 0.344870 Eh
Thermal correction to Energy 0.364581 Eh
Thermal correction to Enthalpy 0.365525 Eh
Thermal correction to Gibbs Free Energy 0.295426 Eh
Sum of electronic and zero-point Energies -882.101392 Eh
Sum of electronic and thermal Energies -882.081682 Eh
Sum of electronic and thermal Enthalpies -882.080737 Eh
Sum of electronic and thermal Free Energies -882.150836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -2.7183 -0.0295 2.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1875 -114.5474 -137.3757 0.0081 0.0123 1.8888

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