GENERAL INFO

Title: 000243786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.415655543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2169 3.6250 -0.9047 3.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7894 -81.2306 -84.9770 2.6889 -0.4499 -0.4402

JOB |

Energies

Energy Value Units
SCF Done: -652.415646344 Eh
Zero-point correction 0.226580 Eh
Thermal correction to Energy 0.241062 Eh
Thermal correction to Enthalpy 0.242007 Eh
Thermal correction to Gibbs Free Energy 0.184543 Eh
Sum of electronic and zero-point Energies -652.189067 Eh
Sum of electronic and thermal Energies -652.174584 Eh
Sum of electronic and thermal Enthalpies -652.173640 Eh
Sum of electronic and thermal Free Energies -652.231103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2192 -3.7114 0.4198 3.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5795 -81.5114 -85.0038 -2.9449 0.4942 -0.0006

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