GENERAL INFO

Title: 000069738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49695
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: -541.141273360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0819 0.5460 -0.3163 0.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3089 -80.2817 -80.2822 4.8226 -0.5755 -1.1058

JOB |

Energies

Energy Value Units
SCF Done: -541.141275428 Eh
Zero-point correction 0.233206 Eh
Thermal correction to Energy 0.244469 Eh
Thermal correction to Enthalpy 0.245413 Eh
Thermal correction to Gibbs Free Energy 0.195371 Eh
Sum of electronic and zero-point Energies -540.908069 Eh
Sum of electronic and thermal Energies -540.896806 Eh
Sum of electronic and thermal Enthalpies -540.895862 Eh
Sum of electronic and thermal Free Energies -540.945904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0166 0.6349 0.0378 0.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2206 -80.1215 -81.5599 4.0100 1.7873 -0.9421

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