GENERAL INFO

Title: 000252250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154418
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: -613.180564095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8236 0.0012 1.7684 6.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6512 -87.2667 -71.1816 0.0008 3.3871 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -613.180563435 Eh
Zero-point correction 0.204123 Eh
Thermal correction to Energy 0.214439 Eh
Thermal correction to Enthalpy 0.215383 Eh
Thermal correction to Gibbs Free Energy 0.167657 Eh
Sum of electronic and zero-point Energies -612.976441 Eh
Sum of electronic and thermal Energies -612.966124 Eh
Sum of electronic and thermal Enthalpies -612.965180 Eh
Sum of electronic and thermal Free Energies -613.012906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8623 -0.0001 -1.6355 6.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4074 -87.2670 -70.9703 0.0001 3.0237 0.0001

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