GENERAL INFO

Title: 000243788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147417
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: -652.376192229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1681 2.1243 -0.0035 2.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2409 -82.2654 -85.4531 -1.3306 0.0024 0.0244

JOB |

Energies

Energy Value Units
SCF Done: -652.376191511 Eh
Zero-point correction 0.225918 Eh
Thermal correction to Energy 0.239830 Eh
Thermal correction to Enthalpy 0.240774 Eh
Thermal correction to Gibbs Free Energy 0.183159 Eh
Sum of electronic and zero-point Energies -652.150273 Eh
Sum of electronic and thermal Energies -652.136362 Eh
Sum of electronic and thermal Enthalpies -652.135417 Eh
Sum of electronic and thermal Free Energies -652.193033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1871 -2.1227 -0.0031 2.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3546 -82.3103 -85.4529 1.9363 -0.0037 0.0327

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