GENERAL INFO

Title: 000107300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -575.054920613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1937 -3.0774 0.6227 3.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4349 -72.1801 -72.7342 -5.3872 3.2250 0.9040

JOB |

Energies

Energy Value Units
SCF Done: -575.054919701 Eh
Zero-point correction 0.193360 Eh
Thermal correction to Energy 0.205390 Eh
Thermal correction to Enthalpy 0.206334 Eh
Thermal correction to Gibbs Free Energy 0.153562 Eh
Sum of electronic and zero-point Energies -574.861560 Eh
Sum of electronic and thermal Energies -574.849530 Eh
Sum of electronic and thermal Enthalpies -574.848586 Eh
Sum of electronic and thermal Free Energies -574.901358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2021 3.0869 -0.5714 3.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4601 -72.3138 -72.7067 5.4692 -3.1258 0.9142

Report data Creative Commons License
This HTML file Creative Commons License