GENERAL INFO

Title: 000009268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24
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: -470.992474625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 0.0220 0.0147 0.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5974 -78.2558 -78.7879 0.0337 0.0552 -0.4217

JOB |

Energies

Energy Value Units
SCF Done: -470.992477446 Eh
Zero-point correction 0.336486 Eh
Thermal correction to Energy 0.349520 Eh
Thermal correction to Enthalpy 0.350464 Eh
Thermal correction to Gibbs Free Energy 0.298243 Eh
Sum of electronic and zero-point Energies -470.655991 Eh
Sum of electronic and thermal Energies -470.642958 Eh
Sum of electronic and thermal Enthalpies -470.642013 Eh
Sum of electronic and thermal Free Energies -470.694234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 0.0219 0.0147 0.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5981 -78.2549 -78.7875 0.0284 0.0617 -0.4211

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