GENERAL INFO

Title: 000124381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12
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: -539.951841842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8861 0.3820 0.0816 0.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3568 -72.2154 -87.9521 -1.3360 -0.0805 0.4720

JOB |

Energies

Energy Value Units
SCF Done: -539.951842454 Eh
Zero-point correction 0.213296 Eh
Thermal correction to Energy 0.223547 Eh
Thermal correction to Enthalpy 0.224491 Eh
Thermal correction to Gibbs Free Energy 0.177663 Eh
Sum of electronic and zero-point Energies -539.738546 Eh
Sum of electronic and thermal Energies -539.728295 Eh
Sum of electronic and thermal Enthalpies -539.727351 Eh
Sum of electronic and thermal Free Energies -539.774179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8914 -0.3703 0.0789 0.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4335 -72.2620 -87.9610 -1.2642 0.1013 -0.2789

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