GENERAL INFO

Title: 000045687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -892.652798486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0348 -0.8559 -0.1718 2.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
66.1895 -113.4240 -109.1436 3.3059 -0.8475 -2.3550

JOB |

Energies

Energy Value Units
SCF Done: -892.652818795 Eh
Zero-point correction 0.550034 Eh
Thermal correction to Energy 0.576228 Eh
Thermal correction to Enthalpy 0.577173 Eh
Thermal correction to Gibbs Free Energy 0.493608 Eh
Sum of electronic and zero-point Energies -892.102785 Eh
Sum of electronic and thermal Energies -892.076590 Eh
Sum of electronic and thermal Enthalpies -892.075646 Eh
Sum of electronic and thermal Free Energies -892.159211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5847 0.6873 -0.0153 1.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
66.0414 -113.2102 -109.4070 -2.7156 1.1294 -2.5959

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