GENERAL INFO

Title: 000015327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12524
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: -428.173126845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2171 0.3701 -0.0773 0.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9017 -63.5272 -71.1105 -1.6031 -2.5139 -1.5590

JOB |

Energies

Energy Value Units
SCF Done: -428.173089420 Eh
Zero-point correction 0.236854 Eh
Thermal correction to Energy 0.248079 Eh
Thermal correction to Enthalpy 0.249024 Eh
Thermal correction to Gibbs Free Energy 0.198835 Eh
Sum of electronic and zero-point Energies -427.936235 Eh
Sum of electronic and thermal Energies -427.925010 Eh
Sum of electronic and thermal Enthalpies -427.924066 Eh
Sum of electronic and thermal Free Energies -427.974255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2071 -0.3800 0.0547 0.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8992 -63.4872 -71.2600 1.5291 2.5905 -1.1500

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