GENERAL INFO

Title: 000052195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -959.997188624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3974 -1.4722 -1.7425 2.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5097 -125.4795 -140.0210 -9.3471 -4.8626 -8.1939

JOB |

Energies

Energy Value Units
SCF Done: -959.997179426 Eh
Zero-point correction 0.394031 Eh
Thermal correction to Energy 0.416325 Eh
Thermal correction to Enthalpy 0.417270 Eh
Thermal correction to Gibbs Free Energy 0.340818 Eh
Sum of electronic and zero-point Energies -959.603149 Eh
Sum of electronic and thermal Energies -959.580854 Eh
Sum of electronic and thermal Enthalpies -959.579910 Eh
Sum of electronic and thermal Free Energies -959.656362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4462 1.4173 -1.7482 2.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4592 -125.6940 -140.1871 -9.6435 5.0019 8.1396

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