GENERAL INFO

Title: 000020197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15024
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: -428.172556572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0218 0.0031 -0.0886 0.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3231 -64.0261 -71.9766 0.2637 -0.9931 -1.2232

JOB |

Energies

Energy Value Units
SCF Done: -428.172546001 Eh
Zero-point correction 0.236855 Eh
Thermal correction to Energy 0.248788 Eh
Thermal correction to Enthalpy 0.249732 Eh
Thermal correction to Gibbs Free Energy 0.198322 Eh
Sum of electronic and zero-point Energies -427.935691 Eh
Sum of electronic and thermal Energies -427.923758 Eh
Sum of electronic and thermal Enthalpies -427.922814 Eh
Sum of electronic and thermal Free Energies -427.974224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0224 -0.0009 0.0885 0.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3343 -64.1490 -71.8446 -0.2114 -1.0565 1.5729

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