GENERAL INFO

Title: 000282981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O2
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: -1033.91531758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0115 -1.9800 1.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5183 -133.1428 -142.3773 39.3508 0.2268 0.0536

JOB |

Energies

Energy Value Units
SCF Done: -1033.91531718 Eh
Zero-point correction 0.375556 Eh
Thermal correction to Energy 0.398120 Eh
Thermal correction to Enthalpy 0.399064 Eh
Thermal correction to Gibbs Free Energy 0.321220 Eh
Sum of electronic and zero-point Energies -1033.539761 Eh
Sum of electronic and thermal Energies -1033.517197 Eh
Sum of electronic and thermal Enthalpies -1033.516253 Eh
Sum of electronic and thermal Free Energies -1033.594097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.0003 1.9800 1.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7138 -132.9472 -142.6500 -39.1109 -0.0205 -0.0037

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