GENERAL INFO

Title: 000139133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71514
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: -384.577672380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1008 2.4244 1.0917 4.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9594 -49.8204 -46.7623 2.7323 2.6472 0.4961

JOB |

Energies

Energy Value Units
SCF Done: -384.577648034 Eh
Zero-point correction 0.149565 Eh
Thermal correction to Energy 0.158213 Eh
Thermal correction to Enthalpy 0.159157 Eh
Thermal correction to Gibbs Free Energy 0.116300 Eh
Sum of electronic and zero-point Energies -384.428083 Eh
Sum of electronic and thermal Energies -384.419435 Eh
Sum of electronic and thermal Enthalpies -384.418491 Eh
Sum of electronic and thermal Free Energies -384.461348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9443 -2.7586 0.8471 4.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2387 -50.3754 -46.6000 3.6485 -2.1314 -0.6677

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