GENERAL INFO

Title: 000056080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36708
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: -384.550111189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0541 0.0015 0.0012 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0653 -46.7712 -50.0839 0.0015 0.0013 3.2277

JOB |

Energies

Energy Value Units
SCF Done: -384.550107694 Eh
Zero-point correction 0.151387 Eh
Thermal correction to Energy 0.159013 Eh
Thermal correction to Enthalpy 0.159958 Eh
Thermal correction to Gibbs Free Energy 0.119588 Eh
Sum of electronic and zero-point Energies -384.398721 Eh
Sum of electronic and thermal Energies -384.391094 Eh
Sum of electronic and thermal Enthalpies -384.390150 Eh
Sum of electronic and thermal Free Energies -384.430520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0541 -0.0012 -0.0012 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3346 -46.6175 -50.2377 -0.0021 -0.0018 3.1440

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