GENERAL INFO

Title: 000010857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -575.075874855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1543 0.8176 0.0932 3.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4468 -62.4780 -75.1644 -0.0348 0.7028 0.5512

JOB |

Energies

Energy Value Units
SCF Done: -575.075874655 Eh
Zero-point correction 0.194443 Eh
Thermal correction to Energy 0.206288 Eh
Thermal correction to Enthalpy 0.207232 Eh
Thermal correction to Gibbs Free Energy 0.155445 Eh
Sum of electronic and zero-point Energies -574.881432 Eh
Sum of electronic and thermal Energies -574.869587 Eh
Sum of electronic and thermal Enthalpies -574.868643 Eh
Sum of electronic and thermal Free Energies -574.920430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1408 0.8663 0.1094 3.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8530 -62.5615 -75.1943 0.3054 0.8235 0.3296

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