GENERAL INFO

Title: 000076419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -503.106014710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1504 -0.4856 -0.0131 0.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3487 -70.0307 -82.7945 0.7343 -0.0301 0.3042

JOB |

Energies

Energy Value Units
SCF Done: -503.105998792 Eh
Zero-point correction 0.226810 Eh
Thermal correction to Energy 0.238877 Eh
Thermal correction to Enthalpy 0.239821 Eh
Thermal correction to Gibbs Free Energy 0.189222 Eh
Sum of electronic and zero-point Energies -502.879189 Eh
Sum of electronic and thermal Energies -502.867122 Eh
Sum of electronic and thermal Enthalpies -502.866177 Eh
Sum of electronic and thermal Free Energies -502.916776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1650 0.4812 0.0017 0.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3194 -70.0996 -82.8014 -0.6013 0.0062 -0.0007

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