GENERAL INFO

Title: 000124711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90623
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: -344.117034927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8950 -2.3899 1.3342 4.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2556 -38.4403 -41.1259 -1.6219 2.2006 1.7187

JOB |

Energies

Energy Value Units
SCF Done: -344.117040753 Eh
Zero-point correction 0.099255 Eh
Thermal correction to Energy 0.105721 Eh
Thermal correction to Enthalpy 0.106666 Eh
Thermal correction to Gibbs Free Energy 0.068739 Eh
Sum of electronic and zero-point Energies -344.017786 Eh
Sum of electronic and thermal Energies -344.011319 Eh
Sum of electronic and thermal Enthalpies -344.010375 Eh
Sum of electronic and thermal Free Energies -344.048302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8215 2.3453 1.5997 4.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9244 -38.0914 -41.3057 -1.4402 -1.8876 -1.5440

Report data Creative Commons License
This HTML file Creative Commons License