GENERAL INFO

Title: 000145567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79253
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: -469.748003601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1993 0.1666 0.1971 0.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5796 -77.8167 -77.2547 -2.4751 -1.1059 -0.1800

JOB |

Energies

Energy Value Units
SCF Done: -469.747986130 Eh
Zero-point correction 0.304715 Eh
Thermal correction to Energy 0.320828 Eh
Thermal correction to Enthalpy 0.321772 Eh
Thermal correction to Gibbs Free Energy 0.259840 Eh
Sum of electronic and zero-point Energies -469.443271 Eh
Sum of electronic and thermal Energies -469.427159 Eh
Sum of electronic and thermal Enthalpies -469.426214 Eh
Sum of electronic and thermal Free Energies -469.488146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1917 -0.2121 0.1568 0.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3511 -78.1610 -77.1971 -2.4782 0.6736 0.0608

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