GENERAL INFO

Title: 000020833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.178084842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0480 0.0204 0.1214 0.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0997 -62.8762 -71.6573 0.2302 -0.1929 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -428.178097007 Eh
Zero-point correction 0.235378 Eh
Thermal correction to Energy 0.247179 Eh
Thermal correction to Enthalpy 0.248123 Eh
Thermal correction to Gibbs Free Energy 0.197279 Eh
Sum of electronic and zero-point Energies -427.942719 Eh
Sum of electronic and thermal Energies -427.930918 Eh
Sum of electronic and thermal Enthalpies -427.929974 Eh
Sum of electronic and thermal Free Energies -427.980818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 -0.0199 0.1215 0.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0980 -62.8709 -71.6563 0.2261 0.2106 0.0178

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