GENERAL INFO

Title: 000016565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12329
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: -232.100149861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0598 2.4399 -0.0312 2.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4668 -34.7158 -30.2176 0.9180 -0.6696 0.3573

JOB |

Energies

Energy Value Units
SCF Done: -232.100150425 Eh
Zero-point correction 0.112551 Eh
Thermal correction to Energy 0.118062 Eh
Thermal correction to Enthalpy 0.119006 Eh
Thermal correction to Gibbs Free Energy 0.083909 Eh
Sum of electronic and zero-point Energies -231.987599 Eh
Sum of electronic and thermal Energies -231.982089 Eh
Sum of electronic and thermal Enthalpies -231.981144 Eh
Sum of electronic and thermal Free Energies -232.016242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 2.4399 0.0345 2.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4839 -34.8015 -30.2059 -0.9841 -0.6916 -0.4095

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