GENERAL INFO

Title: 000288888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15N3
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: -1010.25885686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2247 -0.2981 1.4631 2.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4566 -136.3797 -141.4510 -6.6523 6.7453 -7.0162

JOB |

Energies

Energy Value Units
SCF Done: -1010.25881630 Eh
Zero-point correction 0.308223 Eh
Thermal correction to Energy 0.326812 Eh
Thermal correction to Enthalpy 0.327756 Eh
Thermal correction to Gibbs Free Energy 0.261458 Eh
Sum of electronic and zero-point Energies -1009.950593 Eh
Sum of electronic and thermal Energies -1009.932004 Eh
Sum of electronic and thermal Enthalpies -1009.931060 Eh
Sum of electronic and thermal Free Energies -1009.997358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2223 0.6864 1.3311 2.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0509 -133.0775 -144.4754 -8.4861 -4.4508 5.2089

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