GENERAL INFO

Title: 000175762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106979
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: -653.481858870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4244 0.0034 0.0035 4.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7459 -86.4468 -86.4466 -0.0069 0.0332 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -653.481870222 Eh
Zero-point correction 0.247685 Eh
Thermal correction to Energy 0.261602 Eh
Thermal correction to Enthalpy 0.262546 Eh
Thermal correction to Gibbs Free Energy 0.209248 Eh
Sum of electronic and zero-point Energies -653.234185 Eh
Sum of electronic and thermal Energies -653.220268 Eh
Sum of electronic and thermal Enthalpies -653.219324 Eh
Sum of electronic and thermal Free Energies -653.272623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4247 0.0029 -0.0033 4.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1597 -86.4489 -86.4442 0.0305 -0.0090 -0.0026

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