GENERAL INFO

Title: 000022535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19068
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: -503.094410370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 -0.2616 -0.0001 0.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5404 -69.7831 -83.6536 0.4177 0.0003 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -503.094419916 Eh
Zero-point correction 0.228013 Eh
Thermal correction to Energy 0.238528 Eh
Thermal correction to Enthalpy 0.239472 Eh
Thermal correction to Gibbs Free Energy 0.192504 Eh
Sum of electronic and zero-point Energies -502.866407 Eh
Sum of electronic and thermal Energies -502.855892 Eh
Sum of electronic and thermal Enthalpies -502.854948 Eh
Sum of electronic and thermal Free Energies -502.901916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4005 -0.2429 0.0001 0.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6061 -69.8448 -83.6537 -0.3540 0.0004 -0.0022

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