GENERAL INFO

Title: 000251691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.126461858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1491 2.0264 0.1603 5.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7525 -64.1765 -78.4888 -14.1638 -0.4622 -0.1839

JOB |

Energies

Energy Value Units
SCF Done: -613.126474926 Eh
Zero-point correction 0.197909 Eh
Thermal correction to Energy 0.211310 Eh
Thermal correction to Enthalpy 0.212254 Eh
Thermal correction to Gibbs Free Energy 0.158473 Eh
Sum of electronic and zero-point Energies -612.928566 Eh
Sum of electronic and thermal Energies -612.915165 Eh
Sum of electronic and thermal Enthalpies -612.914221 Eh
Sum of electronic and thermal Free Energies -612.968002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9786 2.4214 0.0003 5.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8788 -66.4912 -78.4694 15.4006 0.0071 -0.0046

Report data Creative Commons License
This HTML file Creative Commons License