GENERAL INFO

Title: 000009108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8299
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: -921.769326834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4676 -116.0676 -148.3394 0.1097 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -921.769328433 Eh
Zero-point correction 0.296808 Eh
Thermal correction to Energy 0.312493 Eh
Thermal correction to Enthalpy 0.313437 Eh
Thermal correction to Gibbs Free Energy 0.254522 Eh
Sum of electronic and zero-point Energies -921.472520 Eh
Sum of electronic and thermal Energies -921.456835 Eh
Sum of electronic and thermal Enthalpies -921.455891 Eh
Sum of electronic and thermal Free Energies -921.514806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4671 -116.0682 -148.3394 -0.1053 -0.0004 0.0003

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