GENERAL INFO

Title: 000195168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1035.49669080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6865 -2.4718 4.3219 16.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5046 -122.8717 -125.7192 -0.6669 12.8854 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -1035.49648499 Eh
Zero-point correction 0.413684 Eh
Thermal correction to Energy 0.435797 Eh
Thermal correction to Enthalpy 0.436741 Eh
Thermal correction to Gibbs Free Energy 0.358882 Eh
Sum of electronic and zero-point Energies -1035.082801 Eh
Sum of electronic and thermal Energies -1035.060688 Eh
Sum of electronic and thermal Enthalpies -1035.059744 Eh
Sum of electronic and thermal Free Energies -1035.137603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4371 1.8757 -2.0712 15.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9806 -122.2213 -127.0579 -5.3873 -5.6844 2.0982

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