GENERAL INFO

Title: 000239455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153943
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: -652.406965292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4369 3.5449 -0.6083 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2407 -80.0738 -87.4263 2.6514 7.2138 7.9768

JOB |

Energies

Energy Value Units
SCF Done: -652.406988985 Eh
Zero-point correction 0.226761 Eh
Thermal correction to Energy 0.241058 Eh
Thermal correction to Enthalpy 0.242002 Eh
Thermal correction to Gibbs Free Energy 0.183225 Eh
Sum of electronic and zero-point Energies -652.180228 Eh
Sum of electronic and thermal Energies -652.165931 Eh
Sum of electronic and thermal Enthalpies -652.164987 Eh
Sum of electronic and thermal Free Energies -652.223764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5465 3.5502 -0.4741 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8730 -81.1109 -86.8635 2.7938 7.4556 7.9420

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