GENERAL INFO

Title: 000007344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4502
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: -421.686610564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4945 -1.3192 -0.3943 3.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9749 -49.9048 -48.0912 2.2231 1.7647 0.9684

JOB |

Energies

Energy Value Units
SCF Done: -421.686606826 Eh
Zero-point correction 0.147005 Eh
Thermal correction to Energy 0.156931 Eh
Thermal correction to Enthalpy 0.157876 Eh
Thermal correction to Gibbs Free Energy 0.111221 Eh
Sum of electronic and zero-point Energies -421.539602 Eh
Sum of electronic and thermal Energies -421.529675 Eh
Sum of electronic and thermal Enthalpies -421.528731 Eh
Sum of electronic and thermal Free Energies -421.575386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4504 1.4025 0.4834 3.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8042 -50.2395 -48.2103 -2.4795 -1.9745 0.7618

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