GENERAL INFO

Title: 000009125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 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: -1228.63115022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 0.0000 -0.0003 0.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9648 -153.3973 -196.9330 -0.0001 0.0036 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1228.63115020 Eh
Zero-point correction 0.389346 Eh
Thermal correction to Energy 0.410639 Eh
Thermal correction to Enthalpy 0.411583 Eh
Thermal correction to Gibbs Free Energy 0.339355 Eh
Sum of electronic and zero-point Energies -1228.241805 Eh
Sum of electronic and thermal Energies -1228.220511 Eh
Sum of electronic and thermal Enthalpies -1228.219567 Eh
Sum of electronic and thermal Free Energies -1228.291795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 0.0000 0.0003 0.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9642 -153.3973 -196.9330 0.0001 -0.0036 -0.0019

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