GENERAL INFO

Title: 000122526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91877
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: -307.240825117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7815 1.0247 -1.2903 1.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4875 -31.8909 -37.5221 -10.0891 -5.1936 0.6528

JOB |

Energies

Energy Value Units
SCF Done: -307.240811131 Eh
Zero-point correction 0.114674 Eh
Thermal correction to Energy 0.122413 Eh
Thermal correction to Enthalpy 0.123357 Eh
Thermal correction to Gibbs Free Energy 0.082886 Eh
Sum of electronic and zero-point Energies -307.126137 Eh
Sum of electronic and thermal Energies -307.118398 Eh
Sum of electronic and thermal Enthalpies -307.117454 Eh
Sum of electronic and thermal Free Energies -307.157926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 -0.9746 1.3246 1.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7932 -32.4311 -37.7063 10.4724 4.9593 0.3294

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