GENERAL INFO

Title: 000265646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H26N2
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: -1304.58378457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6406 0.8330 1.2280 6.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1456 -178.9228 -191.2683 -13.3142 -4.2407 -2.6654

JOB |

Energies

Energy Value Units
SCF Done: -1304.58368750 Eh
Zero-point correction 0.473603 Eh
Thermal correction to Energy 0.502169 Eh
Thermal correction to Enthalpy 0.503113 Eh
Thermal correction to Gibbs Free Energy 0.411642 Eh
Sum of electronic and zero-point Energies -1304.110084 Eh
Sum of electronic and thermal Energies -1304.081519 Eh
Sum of electronic and thermal Enthalpies -1304.080574 Eh
Sum of electronic and thermal Free Energies -1304.172046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6929 0.0135 -1.2347 6.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3719 -180.9253 -191.5679 8.3257 4.7311 -2.2169

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