GENERAL INFO

Title: 000292198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H24
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: -1232.14249111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0762 -0.1034 -0.0014 0.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4425 -175.4688 -180.3330 5.3482 1.3284 1.6894

JOB |

Energies

Energy Value Units
SCF Done: -1232.14249669 Eh
Zero-point correction 0.450503 Eh
Thermal correction to Energy 0.475740 Eh
Thermal correction to Enthalpy 0.476684 Eh
Thermal correction to Gibbs Free Energy 0.393682 Eh
Sum of electronic and zero-point Energies -1231.691993 Eh
Sum of electronic and thermal Energies -1231.666757 Eh
Sum of electronic and thermal Enthalpies -1231.665812 Eh
Sum of electronic and thermal Free Energies -1231.748815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0837 0.0972 -0.0030 0.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1798 -174.6255 -180.4367 6.1507 -0.5188 -1.4713

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