GENERAL INFO

Title: 000018850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13241
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: -234.258192817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2463 0.1959 0.0239 0.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0517 -36.3526 -40.8191 0.2027 -1.9322 1.5792

JOB |

Energies

Energy Value Units
SCF Done: -234.258194328 Eh
Zero-point correction 0.139819 Eh
Thermal correction to Energy 0.147036 Eh
Thermal correction to Enthalpy 0.147980 Eh
Thermal correction to Gibbs Free Energy 0.109120 Eh
Sum of electronic and zero-point Energies -234.118375 Eh
Sum of electronic and thermal Energies -234.111158 Eh
Sum of electronic and thermal Enthalpies -234.110214 Eh
Sum of electronic and thermal Free Energies -234.149075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2639 -0.1725 0.0170 0.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9653 -36.4027 -40.9099 0.2384 1.8560 -1.5270

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