GENERAL INFO

Title: 000144927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 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: -1109.56577877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8815 0.0004 -2.5045 5.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9717 -173.9261 -138.4879 0.0003 -12.4630 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1109.56577943 Eh
Zero-point correction 0.363283 Eh
Thermal correction to Energy 0.382274 Eh
Thermal correction to Enthalpy 0.383218 Eh
Thermal correction to Gibbs Free Energy 0.317264 Eh
Sum of electronic and zero-point Energies -1109.202497 Eh
Sum of electronic and thermal Energies -1109.183505 Eh
Sum of electronic and thermal Enthalpies -1109.182561 Eh
Sum of electronic and thermal Free Energies -1109.248516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8675 0.0000 2.5318 5.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9182 -173.9261 -138.6528 0.0000 -12.6897 0.0000

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