GENERAL INFO

Title: 000006561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 1
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: -232.127386491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8832 0.9501 -0.8577 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3344 -30.2012 -30.4740 -0.9892 0.9196 -0.2243

JOB |

Energies

Energy Value Units
SCF Done: -232.127387182 Eh
Zero-point correction 0.110077 Eh
Thermal correction to Energy 0.116585 Eh
Thermal correction to Enthalpy 0.117529 Eh
Thermal correction to Gibbs Free Energy 0.080342 Eh
Sum of electronic and zero-point Energies -232.017310 Eh
Sum of electronic and thermal Energies -232.010802 Eh
Sum of electronic and thermal Enthalpies -232.009858 Eh
Sum of electronic and thermal Free Energies -232.047045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8805 -0.8350 -0.9782 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6939 -30.0693 -30.6151 -0.6694 -1.3249 0.2383

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