GENERAL INFO

Title: 000102215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20
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: -468.621741444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0294 0.1144 0.0865 0.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2564 -76.4089 -74.3477 -0.1248 0.0668 -0.0441

JOB |

Energies

Energy Value Units
SCF Done: -468.621737761 Eh
Zero-point correction 0.294117 Eh
Thermal correction to Energy 0.304319 Eh
Thermal correction to Enthalpy 0.305263 Eh
Thermal correction to Gibbs Free Energy 0.259374 Eh
Sum of electronic and zero-point Energies -468.327620 Eh
Sum of electronic and thermal Energies -468.317419 Eh
Sum of electronic and thermal Enthalpies -468.316475 Eh
Sum of electronic and thermal Free Energies -468.362364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 -0.1135 0.0873 0.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2591 -76.4067 -74.3461 -0.1278 -0.0688 0.0587

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