GENERAL INFO

Title: 000006590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 2
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: -307.304726198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 -1.4045 0.5701 1.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5785 -40.8687 -37.2565 2.2644 -0.2913 2.5694

JOB |

Energies

Energy Value Units
SCF Done: -307.304729184 Eh
Zero-point correction 0.115581 Eh
Thermal correction to Energy 0.122843 Eh
Thermal correction to Enthalpy 0.123788 Eh
Thermal correction to Gibbs Free Energy 0.083931 Eh
Sum of electronic and zero-point Energies -307.189148 Eh
Sum of electronic and thermal Energies -307.181886 Eh
Sum of electronic and thermal Enthalpies -307.180942 Eh
Sum of electronic and thermal Free Energies -307.220799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5631 1.3937 -0.7005 1.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3281 -40.6903 -37.7896 -1.5707 0.2771 2.9319

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