GENERAL INFO

Title: 000137660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70828
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: -430.555166594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0639 -0.0006 0.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7059 -70.8001 -69.6092 -0.0024 0.3303 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -430.555165369 Eh
Zero-point correction 0.285043 Eh
Thermal correction to Energy 0.296849 Eh
Thermal correction to Enthalpy 0.297793 Eh
Thermal correction to Gibbs Free Energy 0.243975 Eh
Sum of electronic and zero-point Energies -430.270122 Eh
Sum of electronic and thermal Energies -430.258317 Eh
Sum of electronic and thermal Enthalpies -430.257373 Eh
Sum of electronic and thermal Free Energies -430.311190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0639 -0.0001 0.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7052 -70.8015 -69.6098 -0.0004 0.3327 0.0004

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