GENERAL INFO

Title: 000234735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137975
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: -309.368977092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8781 -1.8798 0.8800 2.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2116 -42.8097 -43.3476 -3.3763 1.5234 3.1246

JOB |

Energies

Energy Value Units
SCF Done: -309.368973224 Eh
Zero-point correction 0.141290 Eh
Thermal correction to Energy 0.150264 Eh
Thermal correction to Enthalpy 0.151208 Eh
Thermal correction to Gibbs Free Energy 0.108657 Eh
Sum of electronic and zero-point Energies -309.227684 Eh
Sum of electronic and thermal Energies -309.218709 Eh
Sum of electronic and thermal Enthalpies -309.217765 Eh
Sum of electronic and thermal Free Energies -309.260316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9491 -1.7627 -1.0352 2.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2587 -42.3819 -43.9626 2.8744 1.5301 -3.1026

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