GENERAL INFO

Title: 000047519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31282
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: -346.515147897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6636 -0.4090 0.0091 0.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7020 -45.1335 -42.6660 -1.5467 -1.0540 -3.2682

JOB |

Energies

Energy Value Units
SCF Done: -346.515106869 Eh
Zero-point correction 0.145949 Eh
Thermal correction to Energy 0.153391 Eh
Thermal correction to Enthalpy 0.154335 Eh
Thermal correction to Gibbs Free Energy 0.114208 Eh
Sum of electronic and zero-point Energies -346.369158 Eh
Sum of electronic and thermal Energies -346.361716 Eh
Sum of electronic and thermal Enthalpies -346.360772 Eh
Sum of electronic and thermal Free Energies -346.400899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6767 -0.3866 -0.0105 0.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5966 -44.9289 -42.9535 -1.2398 -1.0405 -3.3868

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