GENERAL INFO

Title: 000270624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O2
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: -345.333841986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1986 0.0873 -0.6129 3.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3012 -48.4244 -39.9376 -0.3653 -0.7156 0.0807

JOB |

Energies

Energy Value Units
SCF Done: -345.333825857 Eh
Zero-point correction 0.122702 Eh
Thermal correction to Energy 0.129462 Eh
Thermal correction to Enthalpy 0.130407 Eh
Thermal correction to Gibbs Free Energy 0.091985 Eh
Sum of electronic and zero-point Energies -345.211124 Eh
Sum of electronic and thermal Energies -345.204363 Eh
Sum of electronic and thermal Enthalpies -345.203419 Eh
Sum of electronic and thermal Free Energies -345.241841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1922 -0.1427 0.6355 3.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1255 -48.4201 -40.0117 0.2693 -0.7623 -0.5750

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