GENERAL INFO

Title: 000050888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 N 2 O 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: -1041.09961006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4635 1.9044 1.0030 4.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9443 -150.6379 -151.3484 17.3653 7.3771 1.8992

JOB |

Energies

Energy Value Units
SCF Done: -1041.09961658 Eh
Zero-point correction 0.505986 Eh
Thermal correction to Energy 0.534338 Eh
Thermal correction to Enthalpy 0.535282 Eh
Thermal correction to Gibbs Free Energy 0.444207 Eh
Sum of electronic and zero-point Energies -1040.593630 Eh
Sum of electronic and thermal Energies -1040.565279 Eh
Sum of electronic and thermal Enthalpies -1040.564335 Eh
Sum of electronic and thermal Free Energies -1040.655410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4569 -1.9014 -1.0314 4.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5778 -150.7783 -151.1858 -17.6019 -8.0888 2.0477

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