GENERAL INFO

Title: 000278505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O3
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: -689.242967860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1221 -0.3703 -2.0475 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0567 -85.0131 -94.9045 -1.6876 -3.2654 -1.0762

JOB |

Energies

Energy Value Units
SCF Done: -689.242907397 Eh
Zero-point correction 0.209676 Eh
Thermal correction to Energy 0.223211 Eh
Thermal correction to Enthalpy 0.224155 Eh
Thermal correction to Gibbs Free Energy 0.167303 Eh
Sum of electronic and zero-point Energies -689.033232 Eh
Sum of electronic and thermal Energies -689.019697 Eh
Sum of electronic and thermal Enthalpies -689.018753 Eh
Sum of electronic and thermal Free Energies -689.075604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 -2.0667 -0.0928 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7535 -93.7279 -84.7451 5.3711 1.7026 1.1788

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