GENERAL INFO

Title: 000107224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85352
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: -384.491405612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 -1.0997 0.9428 1.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8391 -46.0913 -48.6454 -2.6722 -0.6248 -0.2521

JOB |

Energies

Energy Value Units
SCF Done: -384.491400965 Eh
Zero-point correction 0.149367 Eh
Thermal correction to Energy 0.157764 Eh
Thermal correction to Enthalpy 0.158708 Eh
Thermal correction to Gibbs Free Energy 0.116334 Eh
Sum of electronic and zero-point Energies -384.342034 Eh
Sum of electronic and thermal Energies -384.333637 Eh
Sum of electronic and thermal Enthalpies -384.332693 Eh
Sum of electronic and thermal Free Energies -384.375067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 -1.0612 1.0117 1.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0128 -45.7078 -48.6272 -2.7712 -0.2129 -0.6396

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