GENERAL INFO

Title: 000020071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -652.413998309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8441 -3.2829 0.8916 3.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5585 -85.7699 -80.9750 -0.3673 6.6332 -1.6867

JOB |

Energies

Energy Value Units
SCF Done: -652.413997843 Eh
Zero-point correction 0.226392 Eh
Thermal correction to Energy 0.240763 Eh
Thermal correction to Enthalpy 0.241707 Eh
Thermal correction to Gibbs Free Energy 0.182852 Eh
Sum of electronic and zero-point Energies -652.187606 Eh
Sum of electronic and thermal Energies -652.173235 Eh
Sum of electronic and thermal Enthalpies -652.172291 Eh
Sum of electronic and thermal Free Energies -652.231145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2513 -3.1295 0.3397 3.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3816 -84.9547 -84.3649 0.5522 4.8999 1.9548

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