GENERAL INFO

Title: 000135983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70008
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: -430.566558150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0187 0.0000 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1735 -70.7093 -70.3820 0.0001 0.3809 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -430.566551797 Eh
Zero-point correction 0.286659 Eh
Thermal correction to Energy 0.296989 Eh
Thermal correction to Enthalpy 0.297933 Eh
Thermal correction to Gibbs Free Energy 0.251946 Eh
Sum of electronic and zero-point Energies -430.279893 Eh
Sum of electronic and thermal Energies -430.269563 Eh
Sum of electronic and thermal Enthalpies -430.268618 Eh
Sum of electronic and thermal Free Energies -430.314606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0187 0.0000 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1753 -70.7096 -70.3804 0.0000 -0.3793 0.0000

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