GENERAL INFO

Title: 000117476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -344.094013944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9502 -2.6190 -0.0001 2.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1565 -41.4693 -43.7235 -3.8287 -0.0011 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -344.094018109 Eh
Zero-point correction 0.099629 Eh
Thermal correction to Energy 0.106097 Eh
Thermal correction to Enthalpy 0.107041 Eh
Thermal correction to Gibbs Free Energy 0.069181 Eh
Sum of electronic and zero-point Energies -343.994389 Eh
Sum of electronic and thermal Energies -343.987921 Eh
Sum of electronic and thermal Enthalpies -343.986977 Eh
Sum of electronic and thermal Free Energies -344.024837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0435 2.5832 0.0001 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1312 -41.7269 -43.7236 3.1231 0.0008 -0.0002

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