GENERAL INFO

Title: 000112060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.159602085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6670 -0.8842 0.5194 1.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1539 -78.8521 -79.9989 0.0244 1.9703 -6.8123

JOB |

Energies

Energy Value Units
SCF Done: -613.159666607 Eh
Zero-point correction 0.199471 Eh
Thermal correction to Energy 0.212390 Eh
Thermal correction to Enthalpy 0.213334 Eh
Thermal correction to Gibbs Free Energy 0.158692 Eh
Sum of electronic and zero-point Energies -612.960196 Eh
Sum of electronic and thermal Energies -612.947277 Eh
Sum of electronic and thermal Enthalpies -612.946332 Eh
Sum of electronic and thermal Free Energies -613.000975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6244 -0.4639 0.9444 1.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2641 -84.2975 -73.5287 3.3518 2.8501 -3.8207

Report data Creative Commons License
This HTML file Creative Commons License