GENERAL INFO

Title: 000018233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15624
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: -381.213588773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1256 0.1173 -0.6141 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5653 -40.8437 -38.9373 -7.1847 2.0371 1.2335

JOB |

Energies

Energy Value Units
SCF Done: -381.213538536 Eh
Zero-point correction 0.099628 Eh
Thermal correction to Energy 0.105909 Eh
Thermal correction to Enthalpy 0.106853 Eh
Thermal correction to Gibbs Free Energy 0.069289 Eh
Sum of electronic and zero-point Energies -381.113910 Eh
Sum of electronic and thermal Energies -381.107629 Eh
Sum of electronic and thermal Enthalpies -381.106685 Eh
Sum of electronic and thermal Free Energies -381.144249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1146 0.2059 0.6621 4.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9804 -41.8618 -38.9902 7.6094 -1.9470 1.3575

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