GENERAL INFO

Title: 000112022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -689.219004648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3699 -3.4090 2.9633 5.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5397 -93.4323 -87.9001 4.4453 -6.9611 -4.6532

JOB |

Energies

Energy Value Units
SCF Done: -689.219009407 Eh
Zero-point correction 0.211056 Eh
Thermal correction to Energy 0.223653 Eh
Thermal correction to Enthalpy 0.224597 Eh
Thermal correction to Gibbs Free Energy 0.171463 Eh
Sum of electronic and zero-point Energies -689.007953 Eh
Sum of electronic and thermal Energies -688.995356 Eh
Sum of electronic and thermal Enthalpies -688.994412 Eh
Sum of electronic and thermal Free Energies -689.047547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2938 -3.6388 2.7691 5.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6146 -93.0526 -88.2426 4.9678 -6.8451 -4.8917

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