GENERAL INFO

Title: 000123029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 14
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: -1150.17884492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0645 0.0000 0.0001 0.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4879 -142.3764 -181.2067 -0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1150.17884491 Eh
Zero-point correction 0.335045 Eh
Thermal correction to Energy 0.352865 Eh
Thermal correction to Enthalpy 0.353809 Eh
Thermal correction to Gibbs Free Energy 0.291124 Eh
Sum of electronic and zero-point Energies -1149.843800 Eh
Sum of electronic and thermal Energies -1149.825980 Eh
Sum of electronic and thermal Enthalpies -1149.825036 Eh
Sum of electronic and thermal Free Energies -1149.887721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0645 0.0000 0.0001 0.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4891 -142.3764 -181.2067 -0.0001 0.0000 0.0000

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