GENERAL INFO

Title: 000032746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19363
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: -549.484968144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1779 0.0394 0.3921 0.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9161 -91.7854 -92.2286 1.8285 -1.4820 0.9119

JOB |

Energies

Energy Value Units
SCF Done: -549.484779456 Eh
Zero-point correction 0.385312 Eh
Thermal correction to Energy 0.403482 Eh
Thermal correction to Enthalpy 0.404426 Eh
Thermal correction to Gibbs Free Energy 0.337736 Eh
Sum of electronic and zero-point Energies -549.099467 Eh
Sum of electronic and thermal Energies -549.081297 Eh
Sum of electronic and thermal Enthalpies -549.080353 Eh
Sum of electronic and thermal Free Energies -549.147043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1905 0.0013 0.3883 0.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6246 -90.9972 -92.3004 1.8319 1.6478 -0.6340

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