GENERAL INFO

Title: 000122516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 4
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: -496.819294556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2346 -0.9586 -2.0362 2.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3336 -53.5852 -53.3950 3.9666 -2.7874 -0.2124

JOB |

Energies

Energy Value Units
SCF Done: -496.819301304 Eh
Zero-point correction 0.151392 Eh
Thermal correction to Energy 0.162276 Eh
Thermal correction to Enthalpy 0.163220 Eh
Thermal correction to Gibbs Free Energy 0.113741 Eh
Sum of electronic and zero-point Energies -496.667909 Eh
Sum of electronic and thermal Energies -496.657026 Eh
Sum of electronic and thermal Enthalpies -496.656081 Eh
Sum of electronic and thermal Free Energies -496.705560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1401 -0.9568 2.0914 2.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2430 -53.9477 -53.4102 -4.4861 -2.2266 0.4441

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