GENERAL INFO

Title: 000103688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -690.428517520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6328 -3.2639 -1.5916 3.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6932 -92.7193 -87.7251 -4.2546 -4.7526 -4.8209

JOB |

Energies

Energy Value Units
SCF Done: -690.428521617 Eh
Zero-point correction 0.231118 Eh
Thermal correction to Energy 0.246595 Eh
Thermal correction to Enthalpy 0.247540 Eh
Thermal correction to Gibbs Free Energy 0.184681 Eh
Sum of electronic and zero-point Energies -690.197404 Eh
Sum of electronic and thermal Energies -690.181926 Eh
Sum of electronic and thermal Enthalpies -690.180982 Eh
Sum of electronic and thermal Free Energies -690.243841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4836 3.1387 -1.8722 3.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2134 -93.4845 -87.7683 5.0116 -0.3287 4.9922

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