GENERAL INFO

Title: 000097754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62464
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: -307.228175445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1414 -1.8028 -1.1576 2.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7269 -31.5780 -37.7854 -2.3887 5.5732 -0.7549

JOB |

Energies

Energy Value Units
SCF Done: -307.228175347 Eh
Zero-point correction 0.114936 Eh
Thermal correction to Energy 0.122039 Eh
Thermal correction to Enthalpy 0.122983 Eh
Thermal correction to Gibbs Free Energy 0.084253 Eh
Sum of electronic and zero-point Energies -307.113239 Eh
Sum of electronic and thermal Energies -307.106136 Eh
Sum of electronic and thermal Enthalpies -307.105192 Eh
Sum of electronic and thermal Free Energies -307.143923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6318 1.9495 0.6405 2.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3076 -33.8434 -37.3697 3.0209 -6.5834 -0.6110

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