GENERAL INFO

Title: 000005306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1086.83384163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7087 1.9405 0.1887 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7431 -149.9167 -135.9188 -11.6268 -15.8325 -4.9744

JOB |

Energies

Energy Value Units
SCF Done: -1086.83381799 Eh
Zero-point correction 0.350756 Eh
Thermal correction to Energy 0.371697 Eh
Thermal correction to Enthalpy 0.372642 Eh
Thermal correction to Gibbs Free Energy 0.299056 Eh
Sum of electronic and zero-point Energies -1086.483062 Eh
Sum of electronic and thermal Energies -1086.462121 Eh
Sum of electronic and thermal Enthalpies -1086.461176 Eh
Sum of electronic and thermal Free Energies -1086.534762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6911 -0.4005 1.9149 2.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5961 -133.2062 -151.7533 10.4678 15.3496 0.2383

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