GENERAL INFO

Title: 000136035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 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: -1305.92055281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0100 0.0001 0.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6978 -163.1054 -210.3567 -0.0001 0.0031 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1305.92055282 Eh
Zero-point correction 0.421978 Eh
Thermal correction to Energy 0.445357 Eh
Thermal correction to Enthalpy 0.446301 Eh
Thermal correction to Gibbs Free Energy 0.368870 Eh
Sum of electronic and zero-point Energies -1305.498575 Eh
Sum of electronic and thermal Energies -1305.475196 Eh
Sum of electronic and thermal Enthalpies -1305.474251 Eh
Sum of electronic and thermal Free Energies -1305.551683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0100 0.0001 0.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6977 -163.1057 -210.3567 0.0000 -0.0031 0.0069

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