GENERAL INFO

Title: 000025190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 N 2 O 1
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: -1080.07098795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6645 -2.1267 -0.5373 2.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8197 -152.7033 -150.8067 -2.6453 0.4079 -3.7981

JOB |

Energies

Energy Value Units
SCF Done: -1080.07097171 Eh
Zero-point correction 0.523528 Eh
Thermal correction to Energy 0.550610 Eh
Thermal correction to Enthalpy 0.551554 Eh
Thermal correction to Gibbs Free Energy 0.461705 Eh
Sum of electronic and zero-point Energies -1079.547443 Eh
Sum of electronic and thermal Energies -1079.520362 Eh
Sum of electronic and thermal Enthalpies -1079.519418 Eh
Sum of electronic and thermal Free Energies -1079.609267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7846 1.8393 -1.1197 2.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9166 -150.8972 -153.1415 -2.0382 -0.1698 3.8459

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