GENERAL INFO

Title: 000231560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139958
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: -652.373132760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5111 1.1885 -2.3723 2.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1180 -89.0208 -81.6683 -9.7826 4.9799 -1.6299

JOB |

Energies

Energy Value Units
SCF Done: -652.373128796 Eh
Zero-point correction 0.229425 Eh
Thermal correction to Energy 0.242494 Eh
Thermal correction to Enthalpy 0.243438 Eh
Thermal correction to Gibbs Free Energy 0.187933 Eh
Sum of electronic and zero-point Energies -652.143704 Eh
Sum of electronic and thermal Energies -652.130635 Eh
Sum of electronic and thermal Enthalpies -652.129691 Eh
Sum of electronic and thermal Free Energies -652.185196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5691 -1.0059 -2.4424 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6779 -88.6039 -81.5527 -9.7168 -4.9144 0.7568

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