GENERAL INFO

Title: 000012182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6581
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: -344.068706287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0111 1.7866 -0.0004 2.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4469 -45.9994 -40.5270 5.8248 -0.0033 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -344.068708272 Eh
Zero-point correction 0.096424 Eh
Thermal correction to Energy 0.104405 Eh
Thermal correction to Enthalpy 0.105350 Eh
Thermal correction to Gibbs Free Energy 0.063484 Eh
Sum of electronic and zero-point Energies -343.972284 Eh
Sum of electronic and thermal Energies -343.964303 Eh
Sum of electronic and thermal Enthalpies -343.963359 Eh
Sum of electronic and thermal Free Energies -344.005224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0223 -1.7802 -0.0004 2.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9190 -45.9602 -40.5270 6.2977 0.0033 0.0024

Report data Creative Commons License
This HTML file Creative Commons License