GENERAL INFO

Title: 000278220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22
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: -507.849853143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2620 0.0859 0.0436 0.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1992 -80.9796 -83.1405 0.0777 0.3730 -0.9381

JOB |

Energies

Energy Value Units
SCF Done: -507.849851915 Eh
Zero-point correction 0.318298 Eh
Thermal correction to Energy 0.331183 Eh
Thermal correction to Enthalpy 0.332127 Eh
Thermal correction to Gibbs Free Energy 0.281559 Eh
Sum of electronic and zero-point Energies -507.531554 Eh
Sum of electronic and thermal Energies -507.518669 Eh
Sum of electronic and thermal Enthalpies -507.517725 Eh
Sum of electronic and thermal Free Energies -507.568293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2612 -0.0891 -0.0409 0.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2224 -80.9469 -83.1639 -0.1120 -0.3703 -0.8949

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