GENERAL INFO

Title: 000088944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56133
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: -613.167715272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4626 1.2925 -1.5521 3.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7615 -72.7984 -78.0725 -7.6371 -5.8817 -0.4248

JOB |

Energies

Energy Value Units
SCF Done: -613.167727285 Eh
Zero-point correction 0.197275 Eh
Thermal correction to Energy 0.210342 Eh
Thermal correction to Enthalpy 0.211287 Eh
Thermal correction to Gibbs Free Energy 0.157508 Eh
Sum of electronic and zero-point Energies -612.970452 Eh
Sum of electronic and thermal Energies -612.957385 Eh
Sum of electronic and thermal Enthalpies -612.956441 Eh
Sum of electronic and thermal Free Energies -613.010220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4592 1.3182 1.5357 3.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7105 -73.0626 -78.2636 7.7494 -5.6139 0.5329

Report data Creative Commons License
This HTML file Creative Commons License