GENERAL INFO

Title: 000067462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41265
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: -921.749866598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1788 0.0000 -0.0008 0.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1086 -115.4264 -148.5221 -0.0001 0.0045 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -921.749866597 Eh
Zero-point correction 0.295496 Eh
Thermal correction to Energy 0.311373 Eh
Thermal correction to Enthalpy 0.312317 Eh
Thermal correction to Gibbs Free Energy 0.252656 Eh
Sum of electronic and zero-point Energies -921.454370 Eh
Sum of electronic and thermal Energies -921.438494 Eh
Sum of electronic and thermal Enthalpies -921.437550 Eh
Sum of electronic and thermal Free Energies -921.497211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1787 0.0000 0.0008 0.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0998 -115.4264 -148.5221 0.0001 -0.0045 0.0003

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