GENERAL INFO

Title: 000039069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26511
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: -469.775026558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1329 -0.0055 0.0301 0.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5124 -77.3724 -75.9986 -0.8603 0.4057 -0.7275

JOB |

Energies

Energy Value Units
SCF Done: -469.774921995 Eh
Zero-point correction 0.311344 Eh
Thermal correction to Energy 0.324867 Eh
Thermal correction to Enthalpy 0.325811 Eh
Thermal correction to Gibbs Free Energy 0.269955 Eh
Sum of electronic and zero-point Energies -469.463578 Eh
Sum of electronic and thermal Energies -469.450055 Eh
Sum of electronic and thermal Enthalpies -469.449111 Eh
Sum of electronic and thermal Free Energies -469.504967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1342 0.0063 0.0276 0.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5058 -77.4103 -75.9518 -0.8477 -0.4650 0.6480

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