GENERAL INFO

Title: 000213861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O
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: -309.423899176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -1.7061 0.3487 1.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6821 -42.7614 -44.0243 -1.9272 0.7761 -0.2492

JOB |

Energies

Energy Value Units
SCF Done: -309.423899957 Eh
Zero-point correction 0.147009 Eh
Thermal correction to Energy 0.153894 Eh
Thermal correction to Enthalpy 0.154839 Eh
Thermal correction to Gibbs Free Energy 0.116515 Eh
Sum of electronic and zero-point Energies -309.276891 Eh
Sum of electronic and thermal Energies -309.270006 Eh
Sum of electronic and thermal Enthalpies -309.269061 Eh
Sum of electronic and thermal Free Energies -309.307385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 1.7083 0.3384 1.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7268 -42.8625 -44.0204 -1.8335 -0.7509 0.2453

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