GENERAL INFO

Title: 000061207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -346.542871165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3811 0.4169 0.0039 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1680 -43.0018 -42.0847 5.0879 0.0191 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -346.542878355 Eh
Zero-point correction 0.142252 Eh
Thermal correction to Energy 0.150906 Eh
Thermal correction to Enthalpy 0.151850 Eh
Thermal correction to Gibbs Free Energy 0.109921 Eh
Sum of electronic and zero-point Energies -346.400626 Eh
Sum of electronic and thermal Energies -346.391973 Eh
Sum of electronic and thermal Enthalpies -346.391028 Eh
Sum of electronic and thermal Free Energies -346.432957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3484 -0.5724 0.0019 2.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6159 -43.6530 -42.0847 -5.2079 0.0028 0.0017

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