GENERAL INFO

Title: 000165592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 3
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: -613.161641875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1783 0.7551 1.6257 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8749 -69.1717 -82.4682 2.7373 4.8997 -1.5561

JOB |

Energies

Energy Value Units
SCF Done: -613.161617512 Eh
Zero-point correction 0.198443 Eh
Thermal correction to Energy 0.211501 Eh
Thermal correction to Enthalpy 0.212445 Eh
Thermal correction to Gibbs Free Energy 0.157960 Eh
Sum of electronic and zero-point Energies -612.963175 Eh
Sum of electronic and thermal Energies -612.950116 Eh
Sum of electronic and thermal Enthalpies -612.949172 Eh
Sum of electronic and thermal Free Energies -613.003657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2347 -0.8654 -1.5262 2.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6987 -68.9273 -83.0036 -3.0605 -3.7841 -2.0191

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