GENERAL INFO

Title: 000136819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20
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: -1077.48453525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0724 -0.6898 0.0104 0.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5192 -142.0928 -160.0269 0.5133 -6.2901 0.7331

JOB |

Energies

Energy Value Units
SCF Done: -1077.48441139 Eh
Zero-point correction 0.381925 Eh
Thermal correction to Energy 0.403774 Eh
Thermal correction to Enthalpy 0.404718 Eh
Thermal correction to Gibbs Free Energy 0.329939 Eh
Sum of electronic and zero-point Energies -1077.102486 Eh
Sum of electronic and thermal Energies -1077.080638 Eh
Sum of electronic and thermal Enthalpies -1077.079694 Eh
Sum of electronic and thermal Free Energies -1077.154472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 0.6943 0.0114 0.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5730 -142.0147 -161.0364 -0.0169 5.0484 0.0150

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