GENERAL INFO

Title: 000287355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22
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: -469.772014843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0010 -0.0001 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6570 -80.2878 -73.7877 2.4147 -0.3533 -0.0632

JOB |

Energies

Energy Value Units
SCF Done: -469.772014905 Eh
Zero-point correction 0.306337 Eh
Thermal correction to Energy 0.322324 Eh
Thermal correction to Enthalpy 0.323269 Eh
Thermal correction to Gibbs Free Energy 0.260667 Eh
Sum of electronic and zero-point Energies -469.465678 Eh
Sum of electronic and thermal Energies -469.449690 Eh
Sum of electronic and thermal Enthalpies -469.448746 Eh
Sum of electronic and thermal Free Energies -469.511348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0010 -0.0003 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6879 -79.9602 -74.0826 2.3226 -0.8996 1.3539

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