GENERAL INFO

Title: 000018138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14
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: -921.750764158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2199 0.0000 0.0000 0.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4054 -114.6012 -147.4707 -0.0001 0.0000 1.6013

JOB |

Energies

Energy Value Units
SCF Done: -921.750765076 Eh
Zero-point correction 0.296103 Eh
Thermal correction to Energy 0.312017 Eh
Thermal correction to Enthalpy 0.312961 Eh
Thermal correction to Gibbs Free Energy 0.253423 Eh
Sum of electronic and zero-point Energies -921.454662 Eh
Sum of electronic and thermal Energies -921.438748 Eh
Sum of electronic and thermal Enthalpies -921.437804 Eh
Sum of electronic and thermal Free Energies -921.497342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2199 0.0000 0.0000 0.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4088 -114.5952 -147.4767 0.0000 0.0000 1.5386

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