GENERAL INFO

Title: 000234485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8O2
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: -307.229179863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4578 -2.4509 0.0254 2.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6830 -36.2272 -36.2366 4.5208 2.7837 -2.7304

JOB |

Energies

Energy Value Units
SCF Done: -307.229177691 Eh
Zero-point correction 0.115180 Eh
Thermal correction to Energy 0.122283 Eh
Thermal correction to Enthalpy 0.123227 Eh
Thermal correction to Gibbs Free Energy 0.084292 Eh
Sum of electronic and zero-point Energies -307.113998 Eh
Sum of electronic and thermal Energies -307.106895 Eh
Sum of electronic and thermal Enthalpies -307.105951 Eh
Sum of electronic and thermal Free Energies -307.144885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2571 -2.3309 1.0582 2.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3283 -37.9551 -34.6163 4.7057 1.4619 -1.6744

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