GENERAL INFO

Title: 000123035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -845.626533345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 -0.0344 -0.0175 0.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9786 -108.3004 -135.2997 -0.1528 -2.9703 0.6452

JOB |

Energies

Energy Value Units
SCF Done: -845.626534935 Eh
Zero-point correction 0.283547 Eh
Thermal correction to Energy 0.298500 Eh
Thermal correction to Enthalpy 0.299444 Eh
Thermal correction to Gibbs Free Energy 0.241872 Eh
Sum of electronic and zero-point Energies -845.342988 Eh
Sum of electronic and thermal Energies -845.328035 Eh
Sum of electronic and thermal Enthalpies -845.327090 Eh
Sum of electronic and thermal Free Energies -845.384663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0533 0.0337 0.0175 0.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9641 -108.2892 -135.3239 0.1852 2.8693 0.5680

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