GENERAL INFO

Title: 000228126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O3
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: -537.027001233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0625 2.7019 1.0316 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7930 -65.0708 -69.5205 3.4520 2.6347 -3.8736

JOB |

Energies

Energy Value Units
SCF Done: -537.027031077 Eh
Zero-point correction 0.188209 Eh
Thermal correction to Energy 0.198791 Eh
Thermal correction to Enthalpy 0.199735 Eh
Thermal correction to Gibbs Free Energy 0.150561 Eh
Sum of electronic and zero-point Energies -536.838822 Eh
Sum of electronic and thermal Energies -536.828240 Eh
Sum of electronic and thermal Enthalpies -536.827296 Eh
Sum of electronic and thermal Free Energies -536.876470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1289 2.7260 0.9605 2.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9312 -65.9721 -68.6648 3.3837 3.2925 -3.7448

Report data Creative Commons License
This HTML file Creative Commons License