GENERAL INFO

Title: 000140704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 18
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: -1076.36755269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 -0.1243 0.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4537 -159.5460 -149.8509 0.1746 0.0019 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -1076.36755310 Eh
Zero-point correction 0.362937 Eh
Thermal correction to Energy 0.382959 Eh
Thermal correction to Enthalpy 0.383903 Eh
Thermal correction to Gibbs Free Energy 0.313468 Eh
Sum of electronic and zero-point Energies -1076.004616 Eh
Sum of electronic and thermal Energies -1075.984594 Eh
Sum of electronic and thermal Enthalpies -1075.983650 Eh
Sum of electronic and thermal Free Energies -1076.054085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.1243 0.0002 0.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4531 -149.8513 -159.5466 -0.0014 0.1289 0.0004

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