GENERAL INFO

Title: 000078548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 3
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: -421.689473160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0550 2.0952 0.8635 2.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6217 -50.7520 -49.7280 4.4303 -6.6244 -0.3371

JOB |

Energies

Energy Value Units
SCF Done: -421.689466661 Eh
Zero-point correction 0.146935 Eh
Thermal correction to Energy 0.156674 Eh
Thermal correction to Enthalpy 0.157618 Eh
Thermal correction to Gibbs Free Energy 0.112560 Eh
Sum of electronic and zero-point Energies -421.542531 Eh
Sum of electronic and thermal Energies -421.532793 Eh
Sum of electronic and thermal Enthalpies -421.531849 Eh
Sum of electronic and thermal Free Energies -421.576907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0209 2.1058 -0.8780 2.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9298 -51.0940 -51.2683 -3.7812 -6.2125 -0.3410

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