GENERAL INFO

Title: 000103041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1237.80423491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4995 0.5699 -0.0024 2.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7651 -157.2721 -175.3977 -21.9167 -0.5429 0.5651

JOB |

Energies

Energy Value Units
SCF Done: -1237.80423435 Eh
Zero-point correction 0.346670 Eh
Thermal correction to Energy 0.369490 Eh
Thermal correction to Enthalpy 0.370434 Eh
Thermal correction to Gibbs Free Energy 0.290541 Eh
Sum of electronic and zero-point Energies -1237.457564 Eh
Sum of electronic and thermal Energies -1237.434744 Eh
Sum of electronic and thermal Enthalpies -1237.433800 Eh
Sum of electronic and thermal Free Energies -1237.513693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4996 0.5697 0.0013 2.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2239 -157.2252 -175.4136 21.7976 0.0134 -0.0095

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