GENERAL INFO

Title: 000277103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O2
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: -385.747098306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7754 0.0015 0.0163 0.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3338 -65.1422 -43.8633 -0.0697 0.0402 0.4916

JOB |

Energies

Energy Value Units
SCF Done: -385.747108376 Eh
Zero-point correction 0.169877 Eh
Thermal correction to Energy 0.180689 Eh
Thermal correction to Enthalpy 0.181634 Eh
Thermal correction to Gibbs Free Energy 0.133604 Eh
Sum of electronic and zero-point Energies -385.577231 Eh
Sum of electronic and thermal Energies -385.566419 Eh
Sum of electronic and thermal Enthalpies -385.565475 Eh
Sum of electronic and thermal Free Energies -385.613505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.7756 -0.0034 0.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1374 -46.3248 -43.8676 0.0162 -0.5843 -0.0048

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