GENERAL INFO

Title: 000079786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51071
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: -541.141597649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5281 -0.0620 -0.0001 0.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3530 -81.4293 -81.8115 0.4666 0.0014 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -541.141600711 Eh
Zero-point correction 0.233011 Eh
Thermal correction to Energy 0.244547 Eh
Thermal correction to Enthalpy 0.245491 Eh
Thermal correction to Gibbs Free Energy 0.194116 Eh
Sum of electronic and zero-point Energies -540.908589 Eh
Sum of electronic and thermal Energies -540.897054 Eh
Sum of electronic and thermal Enthalpies -540.896110 Eh
Sum of electronic and thermal Free Energies -540.947484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5286 0.0578 -0.0002 0.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4927 -81.4232 -81.8115 0.5609 -0.0030 0.0075

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