GENERAL INFO

Title: 000247777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151033
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: -652.400661687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2803 -3.8961 0.9751 4.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5957 -85.5703 -85.5894 -1.9287 -0.2498 -1.2835

JOB |

Energies

Energy Value Units
SCF Done: -652.400641153 Eh
Zero-point correction 0.223305 Eh
Thermal correction to Energy 0.238660 Eh
Thermal correction to Enthalpy 0.239604 Eh
Thermal correction to Gibbs Free Energy 0.181091 Eh
Sum of electronic and zero-point Energies -652.177336 Eh
Sum of electronic and thermal Energies -652.161981 Eh
Sum of electronic and thermal Enthalpies -652.161037 Eh
Sum of electronic and thermal Free Energies -652.219550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3804 3.9325 0.6320 4.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5157 -85.7530 -85.7143 -2.0055 -0.4862 1.4781

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