GENERAL INFO

Title: 000084463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -889.608270707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -0.0120 -0.7901 0.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5578 -128.5052 -140.6845 1.9169 -0.0131 -0.2089

JOB |

Energies

Energy Value Units
SCF Done: -889.608274848 Eh
Zero-point correction 0.482383 Eh
Thermal correction to Energy 0.504667 Eh
Thermal correction to Enthalpy 0.505611 Eh
Thermal correction to Gibbs Free Energy 0.429189 Eh
Sum of electronic and zero-point Energies -889.125892 Eh
Sum of electronic and thermal Energies -889.103608 Eh
Sum of electronic and thermal Enthalpies -889.102664 Eh
Sum of electronic and thermal Free Energies -889.179086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 0.0030 -0.7902 0.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5554 -128.5040 -140.6401 1.9082 0.0131 0.0247

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