GENERAL INFO

Title: 000272371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171300
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: -613.156009395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0156 -0.2601 -0.0825 1.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0037 -72.5630 -78.5405 -2.7679 1.2942 -0.3705

JOB |

Energies

Energy Value Units
SCF Done: -613.156000106 Eh
Zero-point correction 0.198006 Eh
Thermal correction to Energy 0.210483 Eh
Thermal correction to Enthalpy 0.211427 Eh
Thermal correction to Gibbs Free Energy 0.158165 Eh
Sum of electronic and zero-point Energies -612.957995 Eh
Sum of electronic and thermal Energies -612.945517 Eh
Sum of electronic and thermal Enthalpies -612.944573 Eh
Sum of electronic and thermal Free Energies -612.997835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0238 -0.2402 0.0087 1.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9199 -72.5318 -78.6577 3.1278 0.0101 -0.0406

Report data Creative Commons License
This HTML file Creative Commons License