GENERAL INFO

Title: 000244163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.283935179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3951 -1.0225 0.0283 1.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4409 -74.4775 -79.4493 -0.1363 2.2226 -1.2804

JOB |

Energies

Energy Value Units
SCF Done: -577.283957395 Eh
Zero-point correction 0.223558 Eh
Thermal correction to Energy 0.236570 Eh
Thermal correction to Enthalpy 0.237514 Eh
Thermal correction to Gibbs Free Energy 0.182489 Eh
Sum of electronic and zero-point Energies -577.060399 Eh
Sum of electronic and thermal Energies -577.047387 Eh
Sum of electronic and thermal Enthalpies -577.046443 Eh
Sum of electronic and thermal Free Energies -577.101468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3848 -1.0366 -0.0196 1.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8407 -74.3239 -79.5426 -0.2946 2.2822 -1.0033

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