GENERAL INFO

Title: 000241311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146636
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: -652.386740962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6355 -0.5719 -0.2154 2.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4141 -80.6182 -82.6660 6.7120 6.3063 7.1244

JOB |

Energies

Energy Value Units
SCF Done: -652.386631494 Eh
Zero-point correction 0.228857 Eh
Thermal correction to Energy 0.240844 Eh
Thermal correction to Enthalpy 0.241788 Eh
Thermal correction to Gibbs Free Energy 0.191131 Eh
Sum of electronic and zero-point Energies -652.157774 Eh
Sum of electronic and thermal Energies -652.145787 Eh
Sum of electronic and thermal Enthalpies -652.144843 Eh
Sum of electronic and thermal Free Energies -652.195501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6281 -0.6150 -0.1809 2.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7814 -79.2458 -84.2931 7.3864 5.4808 6.6035

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