GENERAL INFO

Title: 000075644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47906
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: -232.093865925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1762 0.4175 -0.2552 2.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2206 -28.4937 -30.1149 0.5101 -1.1475 -0.0568

JOB |

Energies

Energy Value Units
SCF Done: -232.093840160 Eh
Zero-point correction 0.112129 Eh
Thermal correction to Energy 0.117833 Eh
Thermal correction to Enthalpy 0.118777 Eh
Thermal correction to Gibbs Free Energy 0.083494 Eh
Sum of electronic and zero-point Energies -231.981711 Eh
Sum of electronic and thermal Energies -231.976008 Eh
Sum of electronic and thermal Enthalpies -231.975063 Eh
Sum of electronic and thermal Free Energies -232.010346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1331 0.5089 -0.4061 2.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7894 -28.6127 -30.3093 1.0274 -1.7831 0.0008

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