GENERAL INFO

Title: 000063679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40493
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: -1032.73484927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2366 2.5662 -0.5135 2.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5172 -145.2141 -137.3405 -4.9832 6.9038 7.8120

JOB |

Energies

Energy Value Units
SCF Done: -1032.73485759 Eh
Zero-point correction 0.352180 Eh
Thermal correction to Energy 0.374048 Eh
Thermal correction to Enthalpy 0.374992 Eh
Thermal correction to Gibbs Free Energy 0.297537 Eh
Sum of electronic and zero-point Energies -1032.382678 Eh
Sum of electronic and thermal Energies -1032.360810 Eh
Sum of electronic and thermal Enthalpies -1032.359865 Eh
Sum of electronic and thermal Free Energies -1032.437321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0824 -2.6076 0.6372 2.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5233 -145.0752 -138.2273 3.7722 -6.5161 8.5371

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