GENERAL INFO

Title: 000028966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22870
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: -889.624371858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2317 0.0000 0.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0353 -130.1137 -144.0403 0.0008 5.9314 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -889.624380428 Eh
Zero-point correction 0.488377 Eh
Thermal correction to Energy 0.506537 Eh
Thermal correction to Enthalpy 0.507481 Eh
Thermal correction to Gibbs Free Energy 0.445544 Eh
Sum of electronic and zero-point Energies -889.136003 Eh
Sum of electronic and thermal Energies -889.117844 Eh
Sum of electronic and thermal Enthalpies -889.116899 Eh
Sum of electronic and thermal Free Energies -889.178837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2317 0.0000 0.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0855 -130.1237 -143.9900 -0.0001 6.0027 0.0000

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