GENERAL INFO

Title: 000102752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1
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: -310.628697388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0769 -0.2823 1.0521 3.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2387 -43.6215 -42.8572 -1.3759 1.2171 0.2667

JOB |

Energies

Energy Value Units
SCF Done: -310.628735885 Eh
Zero-point correction 0.165810 Eh
Thermal correction to Energy 0.174939 Eh
Thermal correction to Enthalpy 0.175883 Eh
Thermal correction to Gibbs Free Energy 0.132233 Eh
Sum of electronic and zero-point Energies -310.462926 Eh
Sum of electronic and thermal Energies -310.453797 Eh
Sum of electronic and thermal Enthalpies -310.452852 Eh
Sum of electronic and thermal Free Energies -310.496503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0380 0.2933 -1.1575 3.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4617 -43.6772 -42.9871 1.6788 -1.7024 0.4346

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