GENERAL INFO

Title: 000023114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20
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: -506.677865285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0178 0.0065 0.1360 0.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2355 -76.5275 -84.6451 0.3260 -0.6526 1.1730

JOB |

Energies

Energy Value Units
SCF Done: -506.677860632 Eh
Zero-point correction 0.291042 Eh
Thermal correction to Energy 0.305284 Eh
Thermal correction to Enthalpy 0.306228 Eh
Thermal correction to Gibbs Free Energy 0.250413 Eh
Sum of electronic and zero-point Energies -506.386818 Eh
Sum of electronic and thermal Energies -506.372576 Eh
Sum of electronic and thermal Enthalpies -506.371632 Eh
Sum of electronic and thermal Free Energies -506.427447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 0.0067 0.1360 0.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2533 -76.5104 -84.6505 0.3329 -0.7040 1.1414

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