GENERAL INFO

Title: 000123033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 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: -1304.75674499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0005 0.0921 0.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1515 -167.2393 -201.6267 0.3759 0.0022 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1304.75673721 Eh
Zero-point correction 0.400991 Eh
Thermal correction to Energy 0.422981 Eh
Thermal correction to Enthalpy 0.423925 Eh
Thermal correction to Gibbs Free Energy 0.351792 Eh
Sum of electronic and zero-point Energies -1304.355746 Eh
Sum of electronic and thermal Energies -1304.333756 Eh
Sum of electronic and thermal Enthalpies -1304.332812 Eh
Sum of electronic and thermal Free Energies -1304.404945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0005 0.0921 0.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1487 -167.2425 -201.6280 0.3554 -0.0022 0.0006

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