GENERAL INFO

Title: 000138852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 O 1
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: -115.565809317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2292 -1.6326 -0.5522 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8331 -11.7784 -13.4533 -2.2715 -0.7686 0.6401

JOB |

Energies

Energy Value Units
SCF Done: -115.565810579 Eh
Zero-point correction 0.049624 Eh
Thermal correction to Energy 0.052967 Eh
Thermal correction to Enthalpy 0.053911 Eh
Thermal correction to Gibbs Free Energy 0.026815 Eh
Sum of electronic and zero-point Energies -115.516187 Eh
Sum of electronic and thermal Energies -115.512844 Eh
Sum of electronic and thermal Enthalpies -115.511899 Eh
Sum of electronic and thermal Free Energies -115.538995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0784 -1.8216 -0.0001 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4845 -12.1861 -13.6699 2.5890 0.0000 0.0000

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