GENERAL INFO

Title: 000060382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -883.620348208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2533 1.1859 -0.1162 1.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6547 -122.8915 -134.6204 -3.9094 -0.7073 -2.4784

JOB |

Energies

Energy Value Units
SCF Done: -883.620287850 Eh
Zero-point correction 0.370501 Eh
Thermal correction to Energy 0.388926 Eh
Thermal correction to Enthalpy 0.389871 Eh
Thermal correction to Gibbs Free Energy 0.322264 Eh
Sum of electronic and zero-point Energies -883.249787 Eh
Sum of electronic and thermal Energies -883.231362 Eh
Sum of electronic and thermal Enthalpies -883.230417 Eh
Sum of electronic and thermal Free Energies -883.298023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3335 -1.1685 0.0852 1.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3057 -122.2349 -134.7524 4.6368 0.7670 -2.1331

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