GENERAL INFO

Title: 000017014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12
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: -235.459373180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1363 -0.1255 0.0899 0.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3891 -40.0285 -37.8706 0.2258 0.7756 0.3984

JOB |

Energies

Energy Value Units
SCF Done: -235.459364139 Eh
Zero-point correction 0.163613 Eh
Thermal correction to Energy 0.170932 Eh
Thermal correction to Enthalpy 0.171876 Eh
Thermal correction to Gibbs Free Energy 0.132396 Eh
Sum of electronic and zero-point Energies -235.295751 Eh
Sum of electronic and thermal Energies -235.288432 Eh
Sum of electronic and thermal Enthalpies -235.287488 Eh
Sum of electronic and thermal Free Energies -235.326968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 -0.1302 0.0916 0.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3821 -40.0187 -37.8984 0.2121 0.8250 0.3972

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