GENERAL INFO

Title: 000160259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -381.189399660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2262 2.9311 1.2323 3.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6653 -43.3956 -41.6263 -1.3275 6.5273 -0.2788

JOB |

Energies

Energy Value Units
SCF Done: -381.189405719 Eh
Zero-point correction 0.096043 Eh
Thermal correction to Energy 0.103704 Eh
Thermal correction to Enthalpy 0.104648 Eh
Thermal correction to Gibbs Free Energy 0.062948 Eh
Sum of electronic and zero-point Energies -381.093363 Eh
Sum of electronic and thermal Energies -381.085702 Eh
Sum of electronic and thermal Enthalpies -381.084758 Eh
Sum of electronic and thermal Free Energies -381.126458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2519 -2.4548 -2.0180 3.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0509 -43.2445 -41.6968 3.2210 -6.0397 -1.0155

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