GENERAL INFO

Title: 000198254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120440
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: -613.138566076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4398 -4.8245 -2.4745 6.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9259 -78.5589 -76.4465 -1.8160 -2.5573 1.9719

JOB |

Energies

Energy Value Units
SCF Done: -613.138587120 Eh
Zero-point correction 0.197649 Eh
Thermal correction to Energy 0.210927 Eh
Thermal correction to Enthalpy 0.211871 Eh
Thermal correction to Gibbs Free Energy 0.157521 Eh
Sum of electronic and zero-point Energies -612.940938 Eh
Sum of electronic and thermal Energies -612.927660 Eh
Sum of electronic and thermal Enthalpies -612.926716 Eh
Sum of electronic and thermal Free Energies -612.981066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3917 5.4521 0.0202 6.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3272 -73.6204 -78.8353 -2.4845 0.0105 -0.0300

Report data Creative Commons License
This HTML file Creative Commons License