GENERAL INFO

Title: 000011558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7121
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: -344.136421996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6477 -3.2832 0.0783 5.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8455 -40.4310 -40.4774 3.8167 0.4693 -0.0275

JOB |

Energies

Energy Value Units
SCF Done: -344.136427184 Eh
Zero-point correction 0.099611 Eh
Thermal correction to Energy 0.105934 Eh
Thermal correction to Enthalpy 0.106879 Eh
Thermal correction to Gibbs Free Energy 0.069485 Eh
Sum of electronic and zero-point Energies -344.036816 Eh
Sum of electronic and thermal Energies -344.030493 Eh
Sum of electronic and thermal Enthalpies -344.029549 Eh
Sum of electronic and thermal Free Energies -344.066942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5702 3.3860 0.1842 5.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3158 -40.4134 -40.4542 3.9938 -0.4428 0.0101

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