GENERAL INFO

Title: 000140412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -305.977253124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 3.0833 0.0000 3.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8268 -38.5718 -36.8490 0.0086 -1.3959 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -305.977248678 Eh
Zero-point correction 0.093518 Eh
Thermal correction to Energy 0.098843 Eh
Thermal correction to Enthalpy 0.099787 Eh
Thermal correction to Gibbs Free Energy 0.065052 Eh
Sum of electronic and zero-point Energies -305.883731 Eh
Sum of electronic and thermal Energies -305.878406 Eh
Sum of electronic and thermal Enthalpies -305.877462 Eh
Sum of electronic and thermal Free Energies -305.912197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0833 0.0000 3.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7506 -38.4022 -36.9252 -0.0001 -1.1203 0.0000

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