GENERAL INFO

Title: 000139914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74099
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: -469.790100151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 0.3166 -0.0114 0.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3468 -76.5903 -77.4301 -1.6383 0.9235 -0.7616

JOB |

Energies

Energy Value Units
SCF Done: -469.790074479 Eh
Zero-point correction 0.310478 Eh
Thermal correction to Energy 0.324505 Eh
Thermal correction to Enthalpy 0.325449 Eh
Thermal correction to Gibbs Free Energy 0.268473 Eh
Sum of electronic and zero-point Energies -469.479597 Eh
Sum of electronic and thermal Energies -469.465570 Eh
Sum of electronic and thermal Enthalpies -469.464626 Eh
Sum of electronic and thermal Free Energies -469.521601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0998 0.3172 -0.0233 0.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3320 -76.7110 -77.3802 -1.6645 0.9959 -0.7702

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