GENERAL INFO

Title: 000000264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5189
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: -307.304303097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 -1.4530 0.0145 1.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4022 -42.4725 -35.9025 -1.5275 -0.0458 -0.0492

JOB |

Energies

Energy Value Units
SCF Done: -307.304303089 Eh
Zero-point correction 0.115742 Eh
Thermal correction to Energy 0.122978 Eh
Thermal correction to Enthalpy 0.123922 Eh
Thermal correction to Gibbs Free Energy 0.083698 Eh
Sum of electronic and zero-point Energies -307.188561 Eh
Sum of electronic and thermal Energies -307.181325 Eh
Sum of electronic and thermal Enthalpies -307.180381 Eh
Sum of electronic and thermal Free Energies -307.220605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5017 -1.4538 0.0062 1.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4470 -42.5300 -35.9033 -1.5919 -0.0530 -0.0873

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