GENERAL INFO

Title: 000027820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18275
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: -468.530273994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2196 0.3388 -0.1811 0.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7753 -76.0409 -75.8147 -2.0034 -2.7474 -0.9537

JOB |

Energies

Energy Value Units
SCF Done: -468.530230025 Eh
Zero-point correction 0.283322 Eh
Thermal correction to Energy 0.298343 Eh
Thermal correction to Enthalpy 0.299287 Eh
Thermal correction to Gibbs Free Energy 0.239248 Eh
Sum of electronic and zero-point Energies -468.246908 Eh
Sum of electronic and thermal Energies -468.231887 Eh
Sum of electronic and thermal Enthalpies -468.230943 Eh
Sum of electronic and thermal Free Energies -468.290982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2227 0.3063 0.2289 0.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8530 -76.3946 -75.4742 2.4132 -2.5494 0.7909

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