GENERAL INFO

Title: 000019753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15339
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: -503.093259861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6348 -0.8818 -0.0003 1.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2339 -69.2131 -82.8867 0.1767 -0.0009 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -503.093250513 Eh
Zero-point correction 0.227249 Eh
Thermal correction to Energy 0.237340 Eh
Thermal correction to Enthalpy 0.238284 Eh
Thermal correction to Gibbs Free Energy 0.192431 Eh
Sum of electronic and zero-point Energies -502.866002 Eh
Sum of electronic and thermal Energies -502.855910 Eh
Sum of electronic and thermal Enthalpies -502.854966 Eh
Sum of electronic and thermal Free Energies -502.900820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6283 0.8865 0.0003 1.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3180 -69.4062 -82.8866 -0.0499 0.0010 0.0005

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