GENERAL INFO

Title: 000093099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59519
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: -346.484026266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2576 -0.3486 -1.5096 1.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5344 -42.9923 -46.0627 -2.3442 1.5466 3.2416

JOB |

Energies

Energy Value Units
SCF Done: -346.484024745 Eh
Zero-point correction 0.141745 Eh
Thermal correction to Energy 0.150545 Eh
Thermal correction to Enthalpy 0.151489 Eh
Thermal correction to Gibbs Free Energy 0.108838 Eh
Sum of electronic and zero-point Energies -346.342280 Eh
Sum of electronic and thermal Energies -346.333479 Eh
Sum of electronic and thermal Enthalpies -346.332535 Eh
Sum of electronic and thermal Free Energies -346.375187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2377 -0.4653 -1.4811 1.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5035 -42.5425 -46.8928 -2.1480 1.6327 2.8917

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