GENERAL INFO

Title: 000076218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47418
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: -232.104785207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4831 -1.2508 1.2207 1.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2152 -30.9551 -30.7183 3.6916 -2.3564 -0.1511

JOB |

Energies

Energy Value Units
SCF Done: -232.104786727 Eh
Zero-point correction 0.112657 Eh
Thermal correction to Energy 0.117991 Eh
Thermal correction to Enthalpy 0.118936 Eh
Thermal correction to Gibbs Free Energy 0.084592 Eh
Sum of electronic and zero-point Energies -231.992130 Eh
Sum of electronic and thermal Energies -231.986795 Eh
Sum of electronic and thermal Enthalpies -231.985851 Eh
Sum of electronic and thermal Free Energies -232.020195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4765 1.2795 1.1932 1.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1399 -31.1411 -30.6561 3.7360 2.2825 0.1394

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