GENERAL INFO

Title: 000028812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22800
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: -428.180898177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0577 0.0465 0.0405 0.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1292 -63.8796 -71.2301 0.5214 1.0911 -0.6290

JOB |

Energies

Energy Value Units
SCF Done: -428.180898322 Eh
Zero-point correction 0.235636 Eh
Thermal correction to Energy 0.248080 Eh
Thermal correction to Enthalpy 0.249024 Eh
Thermal correction to Gibbs Free Energy 0.197773 Eh
Sum of electronic and zero-point Energies -427.945262 Eh
Sum of electronic and thermal Energies -427.932819 Eh
Sum of electronic and thermal Enthalpies -427.931875 Eh
Sum of electronic and thermal Free Energies -427.983125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0582 -0.0459 0.0404 0.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1189 -63.8954 -71.2232 0.5073 -1.1032 0.6617

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