GENERAL INFO

Title: 000025182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1003.72164864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4615 -0.4973 1.0942 1.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2072 -147.1945 -142.1944 -1.3708 3.9845 -0.4888

JOB |

Energies

Energy Value Units
SCF Done: -1003.72164665 Eh
Zero-point correction 0.496402 Eh
Thermal correction to Energy 0.521582 Eh
Thermal correction to Enthalpy 0.522526 Eh
Thermal correction to Gibbs Free Energy 0.436528 Eh
Sum of electronic and zero-point Energies -1003.225245 Eh
Sum of electronic and thermal Energies -1003.200065 Eh
Sum of electronic and thermal Enthalpies -1003.199121 Eh
Sum of electronic and thermal Free Energies -1003.285118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4494 -0.5158 -1.0907 1.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4334 -147.2227 -142.2780 1.2108 3.7514 0.4938

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