GENERAL INFO

Title: 000019499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15482
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: -306.089260872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8010 1.1590 0.0001 2.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8282 -39.7946 -36.6505 2.3677 -0.0012 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -306.089260787 Eh
Zero-point correction 0.092648 Eh
Thermal correction to Energy 0.099326 Eh
Thermal correction to Enthalpy 0.100270 Eh
Thermal correction to Gibbs Free Energy 0.062218 Eh
Sum of electronic and zero-point Energies -305.996613 Eh
Sum of electronic and thermal Energies -305.989935 Eh
Sum of electronic and thermal Enthalpies -305.988991 Eh
Sum of electronic and thermal Free Energies -306.027043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7980 -1.1637 -0.0001 2.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9104 -39.8717 -36.6505 -2.4120 0.0012 -0.0005

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