GENERAL INFO

Title: 000014334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9384
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: -653.602143488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0571 1.0677 -2.6207 5.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3224 -75.2338 -84.2545 4.9177 0.0835 3.0454

JOB |

Energies

Energy Value Units
SCF Done: -653.602144673 Eh
Zero-point correction 0.249479 Eh
Thermal correction to Energy 0.263508 Eh
Thermal correction to Enthalpy 0.264452 Eh
Thermal correction to Gibbs Free Energy 0.210537 Eh
Sum of electronic and zero-point Energies -653.352666 Eh
Sum of electronic and thermal Energies -653.338637 Eh
Sum of electronic and thermal Enthalpies -653.337693 Eh
Sum of electronic and thermal Free Energies -653.391607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0962 0.9379 2.5942 5.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3518 -74.9589 -84.4882 -4.4829 -0.1582 -2.8119

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