GENERAL INFO

Title: 000272336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H22N2
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: -1302.26642885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3762 -0.0752 0.7078 1.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3309 -173.3492 -188.6995 1.1214 1.8878 -2.6141

JOB |

Energies

Energy Value Units
SCF Done: -1302.26639743 Eh
Zero-point correction 0.433520 Eh
Thermal correction to Energy 0.459062 Eh
Thermal correction to Enthalpy 0.460006 Eh
Thermal correction to Gibbs Free Energy 0.376089 Eh
Sum of electronic and zero-point Energies -1301.832877 Eh
Sum of electronic and thermal Energies -1301.807336 Eh
Sum of electronic and thermal Enthalpies -1301.806391 Eh
Sum of electronic and thermal Free Energies -1301.890308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3871 0.1130 0.6790 1.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2091 -172.9746 -189.1876 -0.0193 -2.1428 -0.4344

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