GENERAL INFO

Title: 000066201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39565
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: -344.133808284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7384 3.8708 -0.1032 4.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3822 -39.8852 -40.6040 3.6904 0.0305 0.2324

JOB |

Energies

Energy Value Units
SCF Done: -344.133803775 Eh
Zero-point correction 0.099759 Eh
Thermal correction to Energy 0.106058 Eh
Thermal correction to Enthalpy 0.107002 Eh
Thermal correction to Gibbs Free Energy 0.069329 Eh
Sum of electronic and zero-point Energies -344.034044 Eh
Sum of electronic and thermal Energies -344.027746 Eh
Sum of electronic and thermal Enthalpies -344.026801 Eh
Sum of electronic and thermal Free Energies -344.064474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6575 3.9226 0.2097 4.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3304 -40.3025 -40.6247 -3.9639 -0.1580 -0.3621

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