GENERAL INFO

Title: 000258616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160862
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: -613.155356918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 3.4976 -0.5152 5.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6174 -84.6547 -73.7137 2.0636 -1.0547 -2.6137

JOB |

Energies

Energy Value Units
SCF Done: -613.155244652 Eh
Zero-point correction 0.199389 Eh
Thermal correction to Energy 0.210483 Eh
Thermal correction to Enthalpy 0.211427 Eh
Thermal correction to Gibbs Free Energy 0.163026 Eh
Sum of electronic and zero-point Energies -612.955856 Eh
Sum of electronic and thermal Energies -612.944762 Eh
Sum of electronic and thermal Enthalpies -612.943817 Eh
Sum of electronic and thermal Free Energies -612.992219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 5.3679 1.3922 5.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7523 -87.6989 -73.7357 0.0074 -0.0252 -2.8022

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