GENERAL INFO

Title: 000068355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 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: -1038.31569076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0006 0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3923 -135.3945 -164.7535 0.0018 -0.0016 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1038.31572955 Eh
Zero-point correction 0.357335 Eh
Thermal correction to Energy 0.376151 Eh
Thermal correction to Enthalpy 0.377095 Eh
Thermal correction to Gibbs Free Energy 0.311147 Eh
Sum of electronic and zero-point Energies -1037.958395 Eh
Sum of electronic and thermal Energies -1037.939578 Eh
Sum of electronic and thermal Enthalpies -1037.938634 Eh
Sum of electronic and thermal Free Energies -1038.004582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3950 -135.3920 -164.7553 -0.0012 -0.0001 -0.0017

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