GENERAL INFO

Title: 000089580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57954
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: -307.243422336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8039 4.2215 0.0049 4.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8056 -37.2545 -35.7804 -5.7536 -0.0020 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -307.243421365 Eh
Zero-point correction 0.113831 Eh
Thermal correction to Energy 0.121364 Eh
Thermal correction to Enthalpy 0.122308 Eh
Thermal correction to Gibbs Free Energy 0.081627 Eh
Sum of electronic and zero-point Energies -307.129591 Eh
Sum of electronic and thermal Energies -307.122058 Eh
Sum of electronic and thermal Enthalpies -307.121113 Eh
Sum of electronic and thermal Free Energies -307.161795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7225 4.2554 0.0007 4.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9157 -37.6357 -35.7804 -6.1624 0.0035 0.0004

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