GENERAL INFO

Title: 000016477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10622
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: -503.109105499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 0.3869 0.0128 0.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8415 -69.5832 -82.7636 0.0913 -0.1059 0.5241

JOB |

Energies

Energy Value Units
SCF Done: -503.109131839 Eh
Zero-point correction 0.226543 Eh
Thermal correction to Energy 0.238743 Eh
Thermal correction to Enthalpy 0.239687 Eh
Thermal correction to Gibbs Free Energy 0.188623 Eh
Sum of electronic and zero-point Energies -502.882589 Eh
Sum of electronic and thermal Energies -502.870389 Eh
Sum of electronic and thermal Enthalpies -502.869445 Eh
Sum of electronic and thermal Free Energies -502.920509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0732 0.3850 0.0022 0.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8362 -69.5997 -82.7860 0.0028 0.0044 0.0023

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