GENERAL INFO

Title: 000017299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11813
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: -539.961783229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6248 0.0209 0.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2108 -71.3812 -87.7563 0.0000 -0.0001 -2.3033

JOB |

Energies

Energy Value Units
SCF Done: -539.961787539 Eh
Zero-point correction 0.212432 Eh
Thermal correction to Energy 0.223116 Eh
Thermal correction to Enthalpy 0.224061 Eh
Thermal correction to Gibbs Free Energy 0.176272 Eh
Sum of electronic and zero-point Energies -539.749355 Eh
Sum of electronic and thermal Energies -539.738671 Eh
Sum of electronic and thermal Enthalpies -539.737727 Eh
Sum of electronic and thermal Free Energies -539.785516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6244 -0.0276 0.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2106 -71.4981 -87.7037 0.0000 0.0000 -2.4893

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