GENERAL INFO

Title: 000140334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72801
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: -549.483594454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5880 0.3600 0.2891 0.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8322 -91.0526 -91.8635 2.5419 1.2996 1.8850

JOB |

Energies

Energy Value Units
SCF Done: -549.483581924 Eh
Zero-point correction 0.384885 Eh
Thermal correction to Energy 0.404294 Eh
Thermal correction to Enthalpy 0.405238 Eh
Thermal correction to Gibbs Free Energy 0.332448 Eh
Sum of electronic and zero-point Energies -549.098697 Eh
Sum of electronic and thermal Energies -549.079288 Eh
Sum of electronic and thermal Enthalpies -549.078344 Eh
Sum of electronic and thermal Free Energies -549.151134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 0.3786 0.2693 0.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9432 -90.8762 -92.0773 2.7091 1.2073 1.8144

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