GENERAL INFO

Title: 000063270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1161.74583740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4729 -0.7992 -0.5924 2.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8471 -152.8454 -154.3740 9.2928 13.8831 -7.7716

JOB |

Energies

Energy Value Units
SCF Done: -1161.74578090 Eh
Zero-point correction 0.335991 Eh
Thermal correction to Energy 0.358341 Eh
Thermal correction to Enthalpy 0.359285 Eh
Thermal correction to Gibbs Free Energy 0.281823 Eh
Sum of electronic and zero-point Energies -1161.409790 Eh
Sum of electronic and thermal Energies -1161.387440 Eh
Sum of electronic and thermal Enthalpies -1161.386496 Eh
Sum of electronic and thermal Free Energies -1161.463958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5362 -0.4377 0.6935 2.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7789 -149.4693 -155.9280 -10.0236 14.8907 5.8982

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