GENERAL INFO

Title: 000018197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15656
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: -503.109190395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 0.1738 -0.0130 0.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8894 -69.2709 -82.7811 -0.2002 -0.1362 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -503.109184910 Eh
Zero-point correction 0.226516 Eh
Thermal correction to Energy 0.238733 Eh
Thermal correction to Enthalpy 0.239677 Eh
Thermal correction to Gibbs Free Energy 0.188554 Eh
Sum of electronic and zero-point Energies -502.882669 Eh
Sum of electronic and thermal Energies -502.870452 Eh
Sum of electronic and thermal Enthalpies -502.869508 Eh
Sum of electronic and thermal Free Energies -502.920631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0327 0.1734 0.0130 0.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8850 -69.2744 -82.7823 0.1712 -0.0053 -0.0113

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