GENERAL INFO

Title: 000069338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42345
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: -421.686660561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9914 -0.3451 0.3316 4.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2356 -49.2081 -47.6784 -0.2449 -0.1449 1.2778

JOB |

Energies

Energy Value Units
SCF Done: -421.686661503 Eh
Zero-point correction 0.146728 Eh
Thermal correction to Energy 0.156639 Eh
Thermal correction to Enthalpy 0.157583 Eh
Thermal correction to Gibbs Free Energy 0.111358 Eh
Sum of electronic and zero-point Energies -421.539934 Eh
Sum of electronic and thermal Energies -421.530023 Eh
Sum of electronic and thermal Enthalpies -421.529078 Eh
Sum of electronic and thermal Free Energies -421.575304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9658 -0.5814 0.3087 4.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2261 -48.9425 -48.0800 -0.5372 0.3362 1.4771

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