GENERAL INFO

Title: 000104184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 4 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: -1255.07726799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9979 7.0267 -0.1689 13.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4007 -190.4602 -172.1705 3.9252 1.0625 0.0540

JOB |

Energies

Energy Value Units
SCF Done: -1255.07726710 Eh
Zero-point correction 0.359311 Eh
Thermal correction to Energy 0.383421 Eh
Thermal correction to Enthalpy 0.384365 Eh
Thermal correction to Gibbs Free Energy 0.305228 Eh
Sum of electronic and zero-point Energies -1254.717956 Eh
Sum of electronic and thermal Energies -1254.693846 Eh
Sum of electronic and thermal Enthalpies -1254.692902 Eh
Sum of electronic and thermal Free Energies -1254.772039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0336 -6.9714 -0.1027 13.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3349 -190.7572 -172.1555 6.1722 -1.7482 0.4115

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