GENERAL INFO

Title: 000138084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70483
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: -469.795080258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0297 0.2655 0.0220 0.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7233 -76.0801 -77.5154 -0.7978 1.0146 1.0783

JOB |

Energies

Energy Value Units
SCF Done: -469.795066920 Eh
Zero-point correction 0.310723 Eh
Thermal correction to Energy 0.324789 Eh
Thermal correction to Enthalpy 0.325733 Eh
Thermal correction to Gibbs Free Energy 0.268642 Eh
Sum of electronic and zero-point Energies -469.484344 Eh
Sum of electronic and thermal Energies -469.470278 Eh
Sum of electronic and thermal Enthalpies -469.469333 Eh
Sum of electronic and thermal Free Energies -469.526424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0296 0.2662 -0.0141 0.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7312 -76.0341 -77.5763 0.8007 1.0365 -1.0373

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