GENERAL INFO

Title: 000143530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28
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: -549.486437249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8590 -90.3995 -92.9288 -0.0067 0.0066 0.0430

JOB |

Energies

Energy Value Units
SCF Done: -549.486438118 Eh
Zero-point correction 0.385679 Eh
Thermal correction to Energy 0.404929 Eh
Thermal correction to Enthalpy 0.405873 Eh
Thermal correction to Gibbs Free Energy 0.337110 Eh
Sum of electronic and zero-point Energies -549.100759 Eh
Sum of electronic and thermal Energies -549.081509 Eh
Sum of electronic and thermal Enthalpies -549.080565 Eh
Sum of electronic and thermal Free Energies -549.149328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 0.0002 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3988 -91.8590 -92.9296 0.0013 0.0001 -0.0004

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