GENERAL INFO

Title: 000087816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57008
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: -1305.76568978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1064 -0.0019 0.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0164 -162.6555 -210.3339 0.0037 0.0455 -3.0631

JOB |

Energies

Energy Value Units
SCF Done: -1305.76572127 Eh
Zero-point correction 0.415799 Eh
Thermal correction to Energy 0.442143 Eh
Thermal correction to Enthalpy 0.443087 Eh
Thermal correction to Gibbs Free Energy 0.354614 Eh
Sum of electronic and zero-point Energies -1305.349922 Eh
Sum of electronic and thermal Energies -1305.323578 Eh
Sum of electronic and thermal Enthalpies -1305.322634 Eh
Sum of electronic and thermal Free Energies -1305.411108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1063 0.0046 0.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0142 -162.4578 -210.5312 0.0002 0.0010 -0.0926

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