GENERAL INFO

Title: 000007733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4180
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: -653.589332453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4725 -0.4479 -0.6816 1.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5433 -79.2045 -85.1818 -1.7817 -0.1209 -4.7296

JOB |

Energies

Energy Value Units
SCF Done: -653.589338619 Eh
Zero-point correction 0.248599 Eh
Thermal correction to Energy 0.263811 Eh
Thermal correction to Enthalpy 0.264755 Eh
Thermal correction to Gibbs Free Energy 0.202869 Eh
Sum of electronic and zero-point Energies -653.340740 Eh
Sum of electronic and thermal Energies -653.325528 Eh
Sum of electronic and thermal Enthalpies -653.324583 Eh
Sum of electronic and thermal Free Energies -653.386470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4536 0.4977 -0.6878 1.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4423 -79.4853 -85.0722 -1.8245 -0.0884 4.8604

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