GENERAL INFO

Title: 000287353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26
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: -548.263173860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4333 -0.0003 0.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5832 -88.3988 -92.2820 0.0002 -0.6728 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -548.263178632 Eh
Zero-point correction 0.359790 Eh
Thermal correction to Energy 0.378568 Eh
Thermal correction to Enthalpy 0.379512 Eh
Thermal correction to Gibbs Free Energy 0.314660 Eh
Sum of electronic and zero-point Energies -547.903388 Eh
Sum of electronic and thermal Energies -547.884611 Eh
Sum of electronic and thermal Enthalpies -547.883667 Eh
Sum of electronic and thermal Free Energies -547.948518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4334 -0.0002 0.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5457 -88.4038 -92.3188 0.0000 0.5630 -0.0001

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