GENERAL INFO

Title: 000070211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47281
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: -381.213684613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3623 -0.7660 0.0000 2.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0049 -50.5607 -39.0027 2.7922 -0.0006 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -381.213684264 Eh
Zero-point correction 0.096026 Eh
Thermal correction to Energy 0.104107 Eh
Thermal correction to Enthalpy 0.105051 Eh
Thermal correction to Gibbs Free Energy 0.061718 Eh
Sum of electronic and zero-point Energies -381.117658 Eh
Sum of electronic and thermal Energies -381.109578 Eh
Sum of electronic and thermal Enthalpies -381.108634 Eh
Sum of electronic and thermal Free Energies -381.151967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3637 0.7615 -0.0001 2.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4308 -50.5063 -39.0027 2.8221 -0.0002 -0.0032

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