GENERAL INFO

Title: 000137741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 3
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: -537.063396319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6711 2.9195 -1.5120 5.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9305 -73.5345 -62.2057 -3.2497 -2.5676 3.0523

JOB |

Energies

Energy Value Units
SCF Done: -537.063425570 Eh
Zero-point correction 0.187287 Eh
Thermal correction to Energy 0.198833 Eh
Thermal correction to Enthalpy 0.199778 Eh
Thermal correction to Gibbs Free Energy 0.149976 Eh
Sum of electronic and zero-point Energies -536.876138 Eh
Sum of electronic and thermal Energies -536.864592 Eh
Sum of electronic and thermal Enthalpies -536.863648 Eh
Sum of electronic and thermal Free Energies -536.913450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7809 -1.3983 2.7950 5.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2662 -67.3197 -69.0046 4.0505 0.6980 6.6001

Report data Creative Commons License
This HTML file Creative Commons License