GENERAL INFO

Title: 000007094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3092
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: -469.817446591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 0.0000 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2835 -77.6439 -76.1171 0.0000 -0.0573 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -469.817446167 Eh
Zero-point correction 0.314819 Eh
Thermal correction to Energy 0.326623 Eh
Thermal correction to Enthalpy 0.327567 Eh
Thermal correction to Gibbs Free Energy 0.277063 Eh
Sum of electronic and zero-point Energies -469.502627 Eh
Sum of electronic and thermal Energies -469.490823 Eh
Sum of electronic and thermal Enthalpies -469.489879 Eh
Sum of electronic and thermal Free Energies -469.540383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0010 0.0000 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2835 -77.6439 -76.1172 0.0000 0.0584 0.0000

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