GENERAL INFO

Title: 000125465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -653.563279076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0353 0.3671 2.3796 3.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5519 -78.2287 -85.2520 -10.2757 8.3657 4.1145

JOB |

Energies

Energy Value Units
SCF Done: -653.563312211 Eh
Zero-point correction 0.250112 Eh
Thermal correction to Energy 0.263449 Eh
Thermal correction to Enthalpy 0.264393 Eh
Thermal correction to Gibbs Free Energy 0.208700 Eh
Sum of electronic and zero-point Energies -653.313200 Eh
Sum of electronic and thermal Energies -653.299863 Eh
Sum of electronic and thermal Enthalpies -653.298919 Eh
Sum of electronic and thermal Free Energies -653.354612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0489 0.2783 -2.3742 3.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2947 -79.0687 -85.6500 9.8301 8.4473 -4.2346

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