GENERAL INFO

Title: 000089178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -573.874774634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7326 -1.2611 0.3437 3.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8901 -64.3236 -69.2499 -22.2370 -2.0229 0.7169

JOB |

Energies

Energy Value Units
SCF Done: -573.874781307 Eh
Zero-point correction 0.170898 Eh
Thermal correction to Energy 0.182493 Eh
Thermal correction to Enthalpy 0.183437 Eh
Thermal correction to Gibbs Free Energy 0.132392 Eh
Sum of electronic and zero-point Energies -573.703884 Eh
Sum of electronic and thermal Energies -573.692289 Eh
Sum of electronic and thermal Enthalpies -573.691345 Eh
Sum of electronic and thermal Free Energies -573.742389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7563 -1.2048 -0.2810 3.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5481 -64.8579 -69.2575 22.3093 -0.8165 -1.2149

Report data Creative Commons License
This HTML file Creative Commons License