GENERAL INFO

Title: 000137530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20
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: -430.492770834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1635 -0.1510 -0.0991 0.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4679 -70.8231 -70.2694 1.0239 -1.7810 -0.6328

JOB |

Energies

Energy Value Units
SCF Done: -430.492716444 Eh
Zero-point correction 0.278835 Eh
Thermal correction to Energy 0.292872 Eh
Thermal correction to Enthalpy 0.293816 Eh
Thermal correction to Gibbs Free Energy 0.236647 Eh
Sum of electronic and zero-point Energies -430.213881 Eh
Sum of electronic and thermal Energies -430.199844 Eh
Sum of electronic and thermal Enthalpies -430.198900 Eh
Sum of electronic and thermal Free Energies -430.256069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 0.1427 0.1130 0.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5280 -70.6853 -70.3956 -1.2414 1.6852 -0.7137

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