GENERAL INFO

Title: 000160440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2
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: -384.532057012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 -1.6581 -3.2821 3.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7821 -48.2747 -50.6766 4.0329 -3.6699 -1.5511

JOB |

Energies

Energy Value Units
SCF Done: -384.532060052 Eh
Zero-point correction 0.151688 Eh
Thermal correction to Energy 0.158969 Eh
Thermal correction to Enthalpy 0.159913 Eh
Thermal correction to Gibbs Free Energy 0.120421 Eh
Sum of electronic and zero-point Energies -384.380372 Eh
Sum of electronic and thermal Energies -384.373091 Eh
Sum of electronic and thermal Enthalpies -384.372147 Eh
Sum of electronic and thermal Free Energies -384.411639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0492 1.5424 -3.3377 3.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6370 -48.3403 -50.8896 4.0834 3.6180 1.4547

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