GENERAL INFO

Title: 000080192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 3 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: -1085.52896008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9683 -0.1756 2.1764 3.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0350 -122.1491 -152.2715 7.0872 -6.2466 -2.0902

JOB |

Energies

Energy Value Units
SCF Done: -1085.52901980 Eh
Zero-point correction 0.322370 Eh
Thermal correction to Energy 0.344079 Eh
Thermal correction to Enthalpy 0.345024 Eh
Thermal correction to Gibbs Free Energy 0.267778 Eh
Sum of electronic and zero-point Energies -1085.206650 Eh
Sum of electronic and thermal Energies -1085.184940 Eh
Sum of electronic and thermal Enthalpies -1085.183996 Eh
Sum of electronic and thermal Free Energies -1085.261241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8780 -0.8371 -2.1430 3.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4744 -122.5236 -150.8297 -9.0088 -5.2375 -5.2938

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