GENERAL INFO

Title: 000153108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98390
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: -1032.70664873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2471 -0.0769 0.2501 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5659 -123.0255 -146.1909 -13.1113 -0.3460 2.4104

JOB |

Energies

Energy Value Units
SCF Done: -1032.70664538 Eh
Zero-point correction 0.350971 Eh
Thermal correction to Energy 0.373645 Eh
Thermal correction to Enthalpy 0.374589 Eh
Thermal correction to Gibbs Free Energy 0.298106 Eh
Sum of electronic and zero-point Energies -1032.355674 Eh
Sum of electronic and thermal Energies -1032.333000 Eh
Sum of electronic and thermal Enthalpies -1032.332056 Eh
Sum of electronic and thermal Free Energies -1032.408540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2361 -0.2005 0.3150 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6338 -122.0766 -146.1691 -13.5929 0.4802 2.3056

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