GENERAL INFO

Title: 000232537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139057
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: -613.161490269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8235 2.6897 -0.5080 2.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1395 -70.7341 -75.8184 0.0882 -1.1204 2.0700

JOB |

Energies

Energy Value Units
SCF Done: -613.161446327 Eh
Zero-point correction 0.198546 Eh
Thermal correction to Energy 0.211959 Eh
Thermal correction to Enthalpy 0.212904 Eh
Thermal correction to Gibbs Free Energy 0.156178 Eh
Sum of electronic and zero-point Energies -612.962900 Eh
Sum of electronic and thermal Energies -612.949487 Eh
Sum of electronic and thermal Enthalpies -612.948543 Eh
Sum of electronic and thermal Free Energies -613.005268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8766 2.0333 0.7182 2.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8149 -70.2302 -75.7801 0.1774 -1.2811 -0.4891

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