GENERAL INFO

Title: 000140490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72673
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: -342.852264699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5200 -1.7286 -0.0031 5.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4238 -38.1441 -38.4177 -1.0451 -0.0070 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -342.852260745 Eh
Zero-point correction 0.076932 Eh
Thermal correction to Energy 0.081948 Eh
Thermal correction to Enthalpy 0.082893 Eh
Thermal correction to Gibbs Free Energy 0.048354 Eh
Sum of electronic and zero-point Energies -342.775329 Eh
Sum of electronic and thermal Energies -342.770312 Eh
Sum of electronic and thermal Enthalpies -342.769368 Eh
Sum of electronic and thermal Free Energies -342.803907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5521 -1.6223 -0.0022 5.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0422 -38.1448 -38.4177 -1.0943 -0.0062 -0.0022

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