GENERAL INFO

Title: 000160534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102059
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: -381.211430521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 2.4799 0.6173 2.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1017 -42.1792 -41.1604 1.6286 -2.1489 -2.4569

JOB |

Energies

Energy Value Units
SCF Done: -381.211428707 Eh
Zero-point correction 0.096313 Eh
Thermal correction to Energy 0.104049 Eh
Thermal correction to Enthalpy 0.104993 Eh
Thermal correction to Gibbs Free Energy 0.063701 Eh
Sum of electronic and zero-point Energies -381.115115 Eh
Sum of electronic and thermal Energies -381.107380 Eh
Sum of electronic and thermal Enthalpies -381.106436 Eh
Sum of electronic and thermal Free Energies -381.147728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -2.4961 0.5543 2.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9338 -42.4031 -40.9708 1.4483 2.2604 2.0558

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