GENERAL INFO

Title: 000010351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7666
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: -342.910466283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6136 1.0938 0.0009 2.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0696 -32.7533 -41.7506 6.1891 0.0029 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -342.910466165 Eh
Zero-point correction 0.077282 Eh
Thermal correction to Energy 0.082994 Eh
Thermal correction to Enthalpy 0.083938 Eh
Thermal correction to Gibbs Free Energy 0.047605 Eh
Sum of electronic and zero-point Energies -342.833184 Eh
Sum of electronic and thermal Energies -342.827472 Eh
Sum of electronic and thermal Enthalpies -342.826528 Eh
Sum of electronic and thermal Free Energies -342.862861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6041 1.1162 0.0009 2.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9539 -32.8788 -41.7506 6.3474 0.0029 -0.0006

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