GENERAL INFO

Title: 000279506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8O3
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: -382.407797699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0728 -0.8666 2.3452 2.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1940 -47.6401 -36.7532 -0.3429 0.0318 1.1951

JOB |

Energies

Energy Value Units
SCF Done: -382.407797024 Eh
Zero-point correction 0.118721 Eh
Thermal correction to Energy 0.126852 Eh
Thermal correction to Enthalpy 0.127796 Eh
Thermal correction to Gibbs Free Energy 0.086420 Eh
Sum of electronic and zero-point Energies -382.289076 Eh
Sum of electronic and thermal Energies -382.280945 Eh
Sum of electronic and thermal Enthalpies -382.280001 Eh
Sum of electronic and thermal Free Energies -382.321377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0078 0.8301 -2.3868 2.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3686 -47.6692 -36.8640 0.2245 0.2064 1.7731

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