GENERAL INFO

Title: 000245359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.467106724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6034 -0.0904 -3.1844 3.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4158 -84.1266 -97.4926 0.8917 -8.7754 1.9672

JOB |

Energies

Energy Value Units
SCF Done: -690.467055744 Eh
Zero-point correction 0.232489 Eh
Thermal correction to Energy 0.246780 Eh
Thermal correction to Enthalpy 0.247724 Eh
Thermal correction to Gibbs Free Energy 0.189572 Eh
Sum of electronic and zero-point Energies -690.234567 Eh
Sum of electronic and thermal Energies -690.220276 Eh
Sum of electronic and thermal Enthalpies -690.219332 Eh
Sum of electronic and thermal Free Energies -690.277484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0542 2.0939 -2.2398 3.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7287 -89.2817 -93.6670 -2.6645 4.6648 7.2398

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