GENERAL INFO

Title: 000166948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -541.158891176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5224 0.3161 0.1394 0.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2726 -75.8429 -87.2625 -1.1916 -1.5192 0.2191

JOB |

Energies

Energy Value Units
SCF Done: -541.158886783 Eh
Zero-point correction 0.234863 Eh
Thermal correction to Energy 0.246391 Eh
Thermal correction to Enthalpy 0.247335 Eh
Thermal correction to Gibbs Free Energy 0.197371 Eh
Sum of electronic and zero-point Energies -540.924024 Eh
Sum of electronic and thermal Energies -540.912496 Eh
Sum of electronic and thermal Enthalpies -540.911552 Eh
Sum of electronic and thermal Free Energies -540.961516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5444 -0.2718 0.1481 0.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0442 -76.0268 -87.2508 -0.8732 1.5660 -0.4354

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