GENERAL INFO

Title: 000014263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10
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: -234.278912743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0528 0.2684 -0.1532 0.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8448 -36.9323 -38.7696 0.3846 0.7675 -0.1944

JOB |

Energies

Energy Value Units
SCF Done: -234.278889004 Eh
Zero-point correction 0.142091 Eh
Thermal correction to Energy 0.148198 Eh
Thermal correction to Enthalpy 0.149142 Eh
Thermal correction to Gibbs Free Energy 0.112693 Eh
Sum of electronic and zero-point Energies -234.136798 Eh
Sum of electronic and thermal Energies -234.130691 Eh
Sum of electronic and thermal Enthalpies -234.129747 Eh
Sum of electronic and thermal Free Energies -234.166196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0441 -0.2704 0.1525 0.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8401 -36.9765 -38.7555 -0.3973 -0.7701 -0.2024

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