GENERAL INFO

Title: 000030664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20664
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: -232.098431267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.5631 -0.0118 2.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3233 -35.2579 -29.6585 0.0038 -0.6573 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -232.098431717 Eh
Zero-point correction 0.110805 Eh
Thermal correction to Energy 0.116847 Eh
Thermal correction to Enthalpy 0.117791 Eh
Thermal correction to Gibbs Free Energy 0.082087 Eh
Sum of electronic and zero-point Energies -231.987627 Eh
Sum of electronic and thermal Energies -231.981585 Eh
Sum of electronic and thermal Enthalpies -231.980640 Eh
Sum of electronic and thermal Free Energies -232.016345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5631 0.0001 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3483 -35.3692 -29.6333 -0.0003 -0.6818 0.0016

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