GENERAL INFO

Title: 000030582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.767698730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0947 -0.2117 -0.0338 0.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7037 -75.9065 -78.4977 -0.1244 0.7613 1.6513

JOB |

Energies

Energy Value Units
SCF Done: -469.767655063 Eh
Zero-point correction 0.306401 Eh
Thermal correction to Energy 0.322426 Eh
Thermal correction to Enthalpy 0.323370 Eh
Thermal correction to Gibbs Free Energy 0.262214 Eh
Sum of electronic and zero-point Energies -469.461254 Eh
Sum of electronic and thermal Energies -469.445229 Eh
Sum of electronic and thermal Enthalpies -469.444285 Eh
Sum of electronic and thermal Free Energies -469.505441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1101 0.2000 -0.0526 0.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7767 -76.1664 -78.1911 -0.4121 -0.9607 -1.7523

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