GENERAL INFO

Title: 000164505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1032.69905506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 0.8627 1.6813 2.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5591 -132.3846 -135.7213 -11.5293 -1.3928 -11.5826

JOB |

Energies

Energy Value Units
SCF Done: -1032.69908253 Eh
Zero-point correction 0.352882 Eh
Thermal correction to Energy 0.374541 Eh
Thermal correction to Enthalpy 0.375485 Eh
Thermal correction to Gibbs Free Energy 0.301842 Eh
Sum of electronic and zero-point Energies -1032.346201 Eh
Sum of electronic and thermal Energies -1032.324541 Eh
Sum of electronic and thermal Enthalpies -1032.323597 Eh
Sum of electronic and thermal Free Energies -1032.397240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9467 -0.7796 -1.7044 2.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9231 -130.6482 -136.1697 11.3022 2.2906 -11.5291

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