GENERAL INFO

Title: 000098009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62227
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: -421.691296585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1541 2.5494 0.2214 2.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0947 -50.0436 -50.1381 -3.9766 -1.3360 0.2025

JOB |

Energies

Energy Value Units
SCF Done: -421.691298731 Eh
Zero-point correction 0.147463 Eh
Thermal correction to Energy 0.157083 Eh
Thermal correction to Enthalpy 0.158027 Eh
Thermal correction to Gibbs Free Energy 0.112198 Eh
Sum of electronic and zero-point Energies -421.543836 Eh
Sum of electronic and thermal Energies -421.534216 Eh
Sum of electronic and thermal Enthalpies -421.533272 Eh
Sum of electronic and thermal Free Energies -421.579101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2209 -2.5107 -0.4682 2.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2852 -49.7128 -50.2005 4.0017 1.6881 0.0790

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