GENERAL INFO

Title: 000192226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.873889013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9771 -0.8841 0.1774 1.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3651 -101.6632 -102.3609 -10.2281 5.3553 10.9098

JOB |

Energies

Energy Value Units
SCF Done: -804.873871194 Eh
Zero-point correction 0.261492 Eh
Thermal correction to Energy 0.280359 Eh
Thermal correction to Enthalpy 0.281304 Eh
Thermal correction to Gibbs Free Energy 0.210131 Eh
Sum of electronic and zero-point Energies -804.612379 Eh
Sum of electronic and thermal Energies -804.593512 Eh
Sum of electronic and thermal Enthalpies -804.592568 Eh
Sum of electronic and thermal Free Energies -804.663740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8944 0.9561 0.2297 1.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2118 -98.4934 -103.6405 -11.4501 -6.9420 -10.1842

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