GENERAL INFO

Title: 000070258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -342.926983572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.7771 0.0002 1.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7676 -34.3097 -38.7034 -0.0006 0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -342.926983572 Eh
Zero-point correction 0.076676 Eh
Thermal correction to Energy 0.082485 Eh
Thermal correction to Enthalpy 0.083430 Eh
Thermal correction to Gibbs Free Energy 0.046844 Eh
Sum of electronic and zero-point Energies -342.850308 Eh
Sum of electronic and thermal Energies -342.844498 Eh
Sum of electronic and thermal Enthalpies -342.843554 Eh
Sum of electronic and thermal Free Energies -342.880140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.7771 -0.0002 1.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7676 -34.2305 -38.7034 0.0000 0.0004 -0.0003

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