GENERAL INFO

Title: /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_btdrealr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194201
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C4H6O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
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: -306.037536599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0048 1.5499 1.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1356 -36.0585 -36.2875 -7.5691 -0.0244 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -306.037536599 Eh
Zero-point correction 0.095313 Eh
Thermal correction to Energy 0.102896 Eh
Thermal correction to Enthalpy 0.103841 Eh
Thermal correction to Gibbs Free Energy 0.063044 Eh
Sum of electronic and zero-point Energies -305.942223 Eh
Sum of electronic and thermal Energies -305.934640 Eh
Sum of electronic and thermal Enthalpies -305.933696 Eh
Sum of electronic and thermal Free Energies -305.974492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0048 1.5499 1.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1356 -36.0585 -36.2875 -7.5691 -0.0244 0.0013

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