GENERAL INFO

Title: 000284600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179801
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: -613.174451587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8417 -0.3931 1.6584 6.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9211 -86.4502 -72.6017 -1.8882 3.8528 -3.8608

JOB |

Energies

Energy Value Units
SCF Done: -613.174488273 Eh
Zero-point correction 0.202301 Eh
Thermal correction to Energy 0.212982 Eh
Thermal correction to Enthalpy 0.213926 Eh
Thermal correction to Gibbs Free Energy 0.166363 Eh
Sum of electronic and zero-point Energies -612.972187 Eh
Sum of electronic and thermal Energies -612.961506 Eh
Sum of electronic and thermal Enthalpies -612.960562 Eh
Sum of electronic and thermal Free Energies -613.008125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8739 -0.3734 1.5464 6.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6547 -86.1090 -72.8192 -2.0728 3.6714 -4.4069

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