GENERAL INFO

Title: 000297212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189134
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: -613.132216121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1895 -2.8380 2.3186 3.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5941 -76.5175 -77.7225 6.1463 -7.4030 1.7793

JOB |

Energies

Energy Value Units
SCF Done: -613.132228933 Eh
Zero-point correction 0.199591 Eh
Thermal correction to Energy 0.211433 Eh
Thermal correction to Enthalpy 0.212377 Eh
Thermal correction to Gibbs Free Energy 0.159849 Eh
Sum of electronic and zero-point Energies -612.932638 Eh
Sum of electronic and thermal Energies -612.920796 Eh
Sum of electronic and thermal Enthalpies -612.919852 Eh
Sum of electronic and thermal Free Energies -612.972379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9916 3.5835 -1.0113 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8235 -79.6808 -75.5555 -7.6717 4.6560 1.1819

Report data Creative Commons License
This HTML file Creative Commons License