GENERAL INFO

Title: 000277659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H27N
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: -1250.54272862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -1.9813 -1.0297 2.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7069 -177.2687 -168.5903 -0.0726 -0.0899 4.4607

JOB |

Energies

Energy Value Units
SCF Done: -1250.54275896 Eh
Zero-point correction 0.481804 Eh
Thermal correction to Energy 0.507688 Eh
Thermal correction to Enthalpy 0.508633 Eh
Thermal correction to Gibbs Free Energy 0.422554 Eh
Sum of electronic and zero-point Energies -1250.060955 Eh
Sum of electronic and thermal Energies -1250.035071 Eh
Sum of electronic and thermal Enthalpies -1250.034126 Eh
Sum of electronic and thermal Free Energies -1250.120205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9520 -0.0112 -1.0838 2.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6057 -184.7061 -168.3875 0.0766 -4.1555 -0.1109

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