GENERAL INFO

Title: 000176691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24
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: -432.949401260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 0.0042 -0.0005 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5591 -74.5827 -73.1631 0.1630 -0.0015 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -432.949403272 Eh
Zero-point correction 0.323809 Eh
Thermal correction to Energy 0.339260 Eh
Thermal correction to Enthalpy 0.340204 Eh
Thermal correction to Gibbs Free Energy 0.281047 Eh
Sum of electronic and zero-point Energies -432.625594 Eh
Sum of electronic and thermal Energies -432.610144 Eh
Sum of electronic and thermal Enthalpies -432.609200 Eh
Sum of electronic and thermal Free Energies -432.668356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -0.0043 -0.0006 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5610 -74.5810 -73.1631 0.1575 0.0021 0.0003

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