GENERAL INFO

Title: 000012987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10375
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: -234.252247855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1476 0.2708 0.1240 0.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3324 -37.8007 -38.0760 -0.5097 -0.5417 0.6063

JOB |

Energies

Energy Value Units
SCF Done: -234.252245237 Eh
Zero-point correction 0.138932 Eh
Thermal correction to Energy 0.146446 Eh
Thermal correction to Enthalpy 0.147390 Eh
Thermal correction to Gibbs Free Energy 0.107262 Eh
Sum of electronic and zero-point Energies -234.113314 Eh
Sum of electronic and thermal Energies -234.105799 Eh
Sum of electronic and thermal Enthalpies -234.104855 Eh
Sum of electronic and thermal Free Energies -234.144983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1484 0.2746 0.1141 0.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3212 -37.7847 -38.1244 -0.5280 -0.5271 0.5858

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