GENERAL INFO

Title: 000015712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11249
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: -549.511507623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0342 -0.0274 -0.0253 0.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0377 -92.3859 -90.5008 0.3669 -0.1299 0.7250

JOB |

Energies

Energy Value Units
SCF Done: -549.511464255 Eh
Zero-point correction 0.389757 Eh
Thermal correction to Energy 0.406827 Eh
Thermal correction to Enthalpy 0.407772 Eh
Thermal correction to Gibbs Free Energy 0.343403 Eh
Sum of electronic and zero-point Energies -549.121708 Eh
Sum of electronic and thermal Energies -549.104637 Eh
Sum of electronic and thermal Enthalpies -549.103693 Eh
Sum of electronic and thermal Free Energies -549.168061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0341 -0.0258 0.0269 0.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0300 -92.4702 -90.4187 -0.3787 -0.0998 -0.6040

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