GENERAL INFO

Title: 000052680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -884.757903657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2079 -0.4155 -0.5948 1.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6734 -124.3197 -127.4568 -0.9310 3.3083 -0.9746

JOB |

Energies

Energy Value Units
SCF Done: -884.757914302 Eh
Zero-point correction 0.390526 Eh
Thermal correction to Energy 0.410143 Eh
Thermal correction to Enthalpy 0.411087 Eh
Thermal correction to Gibbs Free Energy 0.342041 Eh
Sum of electronic and zero-point Energies -884.367388 Eh
Sum of electronic and thermal Energies -884.347771 Eh
Sum of electronic and thermal Enthalpies -884.346827 Eh
Sum of electronic and thermal Free Energies -884.415873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2928 0.1041 0.5498 1.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9490 -124.6595 -127.2073 0.4315 -3.6913 -0.1228

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