GENERAL INFO

Title: 000207722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123380
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: -959.953694257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9967 1.7727 -0.7903 4.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5599 -125.2776 -135.3554 -0.1280 -9.6720 2.2269

JOB |

Energies

Energy Value Units
SCF Done: -959.953681793 Eh
Zero-point correction 0.394180 Eh
Thermal correction to Energy 0.416169 Eh
Thermal correction to Enthalpy 0.417114 Eh
Thermal correction to Gibbs Free Energy 0.341528 Eh
Sum of electronic and zero-point Energies -959.559502 Eh
Sum of electronic and thermal Energies -959.537512 Eh
Sum of electronic and thermal Enthalpies -959.536568 Eh
Sum of electronic and thermal Free Energies -959.612154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8036 2.1772 -0.7291 4.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6144 -125.7423 -135.6759 -0.2863 -9.5770 1.2996

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