GENERAL INFO

Title: 000279540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20
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: -544.739376349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2702 -0.3528 -0.1075 0.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2250 -82.1714 -88.5841 0.8625 1.9830 -1.9625

JOB |

Energies

Energy Value Units
SCF Done: -544.739365962 Eh
Zero-point correction 0.301417 Eh
Thermal correction to Energy 0.315370 Eh
Thermal correction to Enthalpy 0.316314 Eh
Thermal correction to Gibbs Free Energy 0.259621 Eh
Sum of electronic and zero-point Energies -544.437949 Eh
Sum of electronic and thermal Energies -544.423996 Eh
Sum of electronic and thermal Enthalpies -544.423052 Eh
Sum of electronic and thermal Free Energies -544.479745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2689 -0.3521 0.1131 0.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1931 -82.1502 -88.6220 -0.8709 2.0362 1.8844

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