GENERAL INFO

Title: 000095269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61110
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: -421.647797333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3335 1.4451 -2.5614 3.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1002 -49.0059 -47.0492 -5.8143 4.4095 2.7450

JOB |

Energies

Energy Value Units
SCF Done: -421.647834926 Eh
Zero-point correction 0.148530 Eh
Thermal correction to Energy 0.157408 Eh
Thermal correction to Enthalpy 0.158352 Eh
Thermal correction to Gibbs Free Energy 0.114473 Eh
Sum of electronic and zero-point Energies -421.499305 Eh
Sum of electronic and thermal Energies -421.490427 Eh
Sum of electronic and thermal Enthalpies -421.489483 Eh
Sum of electronic and thermal Free Energies -421.533362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5082 1.2229 2.5800 3.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1490 -49.6395 -46.7485 5.1026 4.3994 -3.1299

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