GENERAL INFO

Title: 000231342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140163
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: -690.474398613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7026 2.1611 0.4402 3.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0592 -83.6034 -94.4708 15.6301 -13.2043 1.9533

JOB |

Energies

Energy Value Units
SCF Done: -690.474409141 Eh
Zero-point correction 0.231754 Eh
Thermal correction to Energy 0.247419 Eh
Thermal correction to Enthalpy 0.248363 Eh
Thermal correction to Gibbs Free Energy 0.185347 Eh
Sum of electronic and zero-point Energies -690.242655 Eh
Sum of electronic and thermal Energies -690.226990 Eh
Sum of electronic and thermal Enthalpies -690.226046 Eh
Sum of electronic and thermal Free Energies -690.289062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6782 1.6506 1.5073 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4800 -88.5753 -90.0377 20.5007 -2.8926 5.4517

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