GENERAL INFO

Title: 000014499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9282
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: -310.606456112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8480 1.9196 1.4918 2.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2407 -46.3750 -45.0652 2.9697 1.4967 -3.1029

JOB |

Energies

Energy Value Units
SCF Done: -310.606434013 Eh
Zero-point correction 0.165852 Eh
Thermal correction to Energy 0.174883 Eh
Thermal correction to Enthalpy 0.175827 Eh
Thermal correction to Gibbs Free Energy 0.132289 Eh
Sum of electronic and zero-point Energies -310.440582 Eh
Sum of electronic and thermal Energies -310.431551 Eh
Sum of electronic and thermal Enthalpies -310.430607 Eh
Sum of electronic and thermal Free Energies -310.474146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8274 1.5257 1.9018 2.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1703 -45.1366 -46.6087 2.5359 2.1935 -3.1887

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