GENERAL INFO

Title: 000015570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -230.900070576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0849 -0.0029 0.0004 2.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6895 -24.7666 -31.1496 0.0110 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -230.900070585 Eh
Zero-point correction 0.089987 Eh
Thermal correction to Energy 0.094582 Eh
Thermal correction to Enthalpy 0.095526 Eh
Thermal correction to Gibbs Free Energy 0.062521 Eh
Sum of electronic and zero-point Energies -230.810084 Eh
Sum of electronic and thermal Energies -230.805489 Eh
Sum of electronic and thermal Enthalpies -230.804545 Eh
Sum of electronic and thermal Free Energies -230.837549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.0849 0.0004 2.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7666 -32.5700 -31.1496 -0.0001 0.0001 0.0004

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