GENERAL INFO

Title: 000239533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153884
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: -1302.27622692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8332 -3.4032 -0.9586 3.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0483 -169.2123 -189.2815 2.1314 3.7509 -1.5141

JOB |

Energies

Energy Value Units
SCF Done: -1302.27621755 Eh
Zero-point correction 0.434118 Eh
Thermal correction to Energy 0.459312 Eh
Thermal correction to Enthalpy 0.460256 Eh
Thermal correction to Gibbs Free Energy 0.376286 Eh
Sum of electronic and zero-point Energies -1301.842100 Eh
Sum of electronic and thermal Energies -1301.816905 Eh
Sum of electronic and thermal Enthalpies -1301.815961 Eh
Sum of electronic and thermal Free Energies -1301.899932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6682 3.0696 0.9929 3.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7473 -168.5116 -189.3919 -0.8737 -3.9008 -0.4517

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