GENERAL INFO

Title: 000136380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69671
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: -234.240167361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0624 -0.3371 0.1191 0.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4812 -38.4896 -38.1459 -0.8661 0.6696 -0.1223

JOB |

Energies

Energy Value Units
SCF Done: -234.240174802 Eh
Zero-point correction 0.138483 Eh
Thermal correction to Energy 0.146437 Eh
Thermal correction to Enthalpy 0.147381 Eh
Thermal correction to Gibbs Free Energy 0.106174 Eh
Sum of electronic and zero-point Energies -234.101692 Eh
Sum of electronic and thermal Energies -234.093738 Eh
Sum of electronic and thermal Enthalpies -234.092794 Eh
Sum of electronic and thermal Free Energies -234.134001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 0.3218 -0.1535 0.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5245 -38.5821 -38.0983 0.8250 -0.8580 -0.0757

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