GENERAL INFO

Title: 000000179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 2
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: -307.280748011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5101 -3.3691 -0.1639 3.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8237 -37.2647 -36.0621 -1.0151 -1.9923 0.5057

JOB |

Energies

Energy Value Units
SCF Done: -307.280765707 Eh
Zero-point correction 0.114374 Eh
Thermal correction to Energy 0.121773 Eh
Thermal correction to Enthalpy 0.122717 Eh
Thermal correction to Gibbs Free Energy 0.083240 Eh
Sum of electronic and zero-point Energies -307.166392 Eh
Sum of electronic and thermal Energies -307.158993 Eh
Sum of electronic and thermal Enthalpies -307.158049 Eh
Sum of electronic and thermal Free Energies -307.197526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6973 3.2470 0.4836 3.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5237 -37.6684 -36.1012 1.1187 1.9648 -0.1109

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