GENERAL INFO

Title: 000298697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2
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: -1035.05569661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3093 -130.5111 -148.7576 -20.6337 0.0107 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -1035.05567452 Eh
Zero-point correction 0.394293 Eh
Thermal correction to Energy 0.418746 Eh
Thermal correction to Enthalpy 0.419690 Eh
Thermal correction to Gibbs Free Energy 0.336482 Eh
Sum of electronic and zero-point Energies -1034.661382 Eh
Sum of electronic and thermal Energies -1034.636929 Eh
Sum of electronic and thermal Enthalpies -1034.635985 Eh
Sum of electronic and thermal Free Energies -1034.719192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7554 -131.0642 -148.7571 -19.9976 -0.0008 -0.0018

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