GENERAL INFO

Title: 000033629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21719
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: -234.238498675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0323 0.1472 0.0057 0.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4904 -38.0138 -38.1192 -1.6001 -0.0107 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -234.238501049 Eh
Zero-point correction 0.138889 Eh
Thermal correction to Energy 0.146389 Eh
Thermal correction to Enthalpy 0.147333 Eh
Thermal correction to Gibbs Free Energy 0.107312 Eh
Sum of electronic and zero-point Energies -234.099612 Eh
Sum of electronic and thermal Energies -234.092112 Eh
Sum of electronic and thermal Enthalpies -234.091168 Eh
Sum of electronic and thermal Free Energies -234.131189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 0.1475 -0.0059 0.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4653 -38.0539 -38.1192 1.5505 -0.0154 0.0008

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