GENERAL INFO

Title: 000182508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114050
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: -1032.71010579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9720 -1.1860 0.0955 4.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4828 -133.6815 -133.6006 0.7740 -12.4506 -4.0200

JOB |

Energies

Energy Value Units
SCF Done: -1032.71014916 Eh
Zero-point correction 0.351183 Eh
Thermal correction to Energy 0.373721 Eh
Thermal correction to Enthalpy 0.374665 Eh
Thermal correction to Gibbs Free Energy 0.296912 Eh
Sum of electronic and zero-point Energies -1032.358966 Eh
Sum of electronic and thermal Energies -1032.336428 Eh
Sum of electronic and thermal Enthalpies -1032.335484 Eh
Sum of electronic and thermal Free Energies -1032.413237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9091 1.1885 0.7074 4.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9508 -132.0872 -138.2183 -3.7659 10.2127 -2.9843

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