GENERAL INFO

Title: 000066105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39660
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: -1076.35098652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1573 -154.3783 -154.3787 -0.0003 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1076.35098403 Eh
Zero-point correction 0.362489 Eh
Thermal correction to Energy 0.382411 Eh
Thermal correction to Enthalpy 0.383355 Eh
Thermal correction to Gibbs Free Energy 0.314145 Eh
Sum of electronic and zero-point Energies -1075.988495 Eh
Sum of electronic and thermal Energies -1075.968573 Eh
Sum of electronic and thermal Enthalpies -1075.967629 Eh
Sum of electronic and thermal Free Energies -1076.036839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1574 -154.3784 -154.3788 0.0002 0.0002 0.0000

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