GENERAL INFO

Title: 000095516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60885
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: -344.123922987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7093 -1.2880 0.0002 2.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3860 -43.4435 -43.9598 2.1098 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -344.123922230 Eh
Zero-point correction 0.097947 Eh
Thermal correction to Energy 0.105227 Eh
Thermal correction to Enthalpy 0.106171 Eh
Thermal correction to Gibbs Free Energy 0.066301 Eh
Sum of electronic and zero-point Energies -344.025975 Eh
Sum of electronic and thermal Energies -344.018695 Eh
Sum of electronic and thermal Enthalpies -344.017751 Eh
Sum of electronic and thermal Free Energies -344.057621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6870 -1.3170 0.0002 2.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1564 -43.5433 -43.9598 1.8425 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License