GENERAL INFO

Title: 000039262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1035.10084453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7557 -3.0253 1.3137 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9532 -128.1065 -144.4236 2.3788 -2.6590 4.0262

JOB |

Energies

Energy Value Units
SCF Done: -1035.10083713 Eh
Zero-point correction 0.397449 Eh
Thermal correction to Energy 0.420849 Eh
Thermal correction to Enthalpy 0.421793 Eh
Thermal correction to Gibbs Free Energy 0.342201 Eh
Sum of electronic and zero-point Energies -1034.703388 Eh
Sum of electronic and thermal Energies -1034.679988 Eh
Sum of electronic and thermal Enthalpies -1034.679044 Eh
Sum of electronic and thermal Free Energies -1034.758636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7329 -3.1151 1.0998 3.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3204 -129.0415 -143.4673 3.4146 -3.0965 4.6750

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