GENERAL INFO

Title: 000069142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42641
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: -541.148305949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4813 0.1539 0.1598 0.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1481 -79.3783 -82.6831 1.5835 -0.3866 -5.4204

JOB |

Energies

Energy Value Units
SCF Done: -541.148300122 Eh
Zero-point correction 0.232404 Eh
Thermal correction to Energy 0.245085 Eh
Thermal correction to Enthalpy 0.246029 Eh
Thermal correction to Gibbs Free Energy 0.191969 Eh
Sum of electronic and zero-point Energies -540.915896 Eh
Sum of electronic and thermal Energies -540.903215 Eh
Sum of electronic and thermal Enthalpies -540.902271 Eh
Sum of electronic and thermal Free Energies -540.956331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4768 0.0662 0.2218 0.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0087 -75.5651 -86.7401 1.3723 0.5490 -0.3913

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