GENERAL INFO

Title: 000160471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102100
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: -421.698771992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9615 -0.7095 2.0283 2.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8409 -48.0227 -51.1211 -0.8784 5.1781 1.3936

JOB |

Energies

Energy Value Units
SCF Done: -421.698769523 Eh
Zero-point correction 0.147809 Eh
Thermal correction to Energy 0.157176 Eh
Thermal correction to Enthalpy 0.158120 Eh
Thermal correction to Gibbs Free Energy 0.113572 Eh
Sum of electronic and zero-point Energies -421.550960 Eh
Sum of electronic and thermal Energies -421.541593 Eh
Sum of electronic and thermal Enthalpies -421.540649 Eh
Sum of electronic and thermal Free Energies -421.585197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9545 -0.1214 -2.1519 2.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7055 -47.3624 -51.6215 -0.9814 5.0004 -0.3290

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