GENERAL INFO

Title: 000277662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173307
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: -613.169366164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6233 -0.9367 -1.5232 2.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2266 -72.0696 -77.8754 -1.9520 -6.6173 0.4052

JOB |

Energies

Energy Value Units
SCF Done: -613.169340570 Eh
Zero-point correction 0.197962 Eh
Thermal correction to Energy 0.211516 Eh
Thermal correction to Enthalpy 0.212460 Eh
Thermal correction to Gibbs Free Energy 0.156536 Eh
Sum of electronic and zero-point Energies -612.971379 Eh
Sum of electronic and thermal Energies -612.957825 Eh
Sum of electronic and thermal Enthalpies -612.956880 Eh
Sum of electronic and thermal Free Energies -613.012805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6130 -0.8085 1.6051 2.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7909 -71.8957 -78.3998 1.7833 -6.3522 -0.8075

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