GENERAL INFO

Title: 000187428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -691.643804530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8691 -0.8900 1.8868 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9310 -83.3083 -90.8526 -2.4967 0.7682 2.9390

JOB |

Energies

Energy Value Units
SCF Done: -691.643777807 Eh
Zero-point correction 0.254028 Eh
Thermal correction to Energy 0.269369 Eh
Thermal correction to Enthalpy 0.270313 Eh
Thermal correction to Gibbs Free Energy 0.211776 Eh
Sum of electronic and zero-point Energies -691.389749 Eh
Sum of electronic and thermal Energies -691.374409 Eh
Sum of electronic and thermal Enthalpies -691.373465 Eh
Sum of electronic and thermal Free Energies -691.432002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7200 0.9385 2.1458 4.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6534 -82.8567 -90.7740 -1.9767 -1.1889 -2.3074

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