GENERAL INFO

Title: 000136039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 38 H 22
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: -1459.35826392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7837 -181.8163 -234.5571 0.0000 -0.0027 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1459.35826392 Eh
Zero-point correction 0.468850 Eh
Thermal correction to Energy 0.495008 Eh
Thermal correction to Enthalpy 0.495952 Eh
Thermal correction to Gibbs Free Energy 0.412193 Eh
Sum of electronic and zero-point Energies -1458.889414 Eh
Sum of electronic and thermal Energies -1458.863256 Eh
Sum of electronic and thermal Enthalpies -1458.862312 Eh
Sum of electronic and thermal Free Energies -1458.946071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7837 -181.8163 -234.5571 0.0000 -0.0027 -0.0010

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