GENERAL INFO

Title: 000140241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.244285385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0017 0.0010 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3702 -64.5600 -64.5624 0.0003 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -391.244260313 Eh
Zero-point correction 0.248489 Eh
Thermal correction to Energy 0.261406 Eh
Thermal correction to Enthalpy 0.262350 Eh
Thermal correction to Gibbs Free Energy 0.210693 Eh
Sum of electronic and zero-point Energies -390.995771 Eh
Sum of electronic and thermal Energies -390.982854 Eh
Sum of electronic and thermal Enthalpies -390.981910 Eh
Sum of electronic and thermal Free Energies -391.033567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0020 -0.0001 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3695 -64.5614 -64.5615 0.0005 0.0005 -0.0008

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