GENERAL INFO

Title: 000230950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140472
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: -804.849483116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8213 1.5477 3.1754 3.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0683 -99.4823 -103.7670 -5.2731 9.2851 -0.7511

JOB |

Energies

Energy Value Units
SCF Done: -804.849521779 Eh
Zero-point correction 0.265115 Eh
Thermal correction to Energy 0.281434 Eh
Thermal correction to Enthalpy 0.282378 Eh
Thermal correction to Gibbs Free Energy 0.216119 Eh
Sum of electronic and zero-point Energies -804.584407 Eh
Sum of electronic and thermal Energies -804.568088 Eh
Sum of electronic and thermal Enthalpies -804.567144 Eh
Sum of electronic and thermal Free Energies -804.633402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0949 -2.5415 -2.3440 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9603 -100.0990 -100.6235 1.3527 -10.7930 -0.7404

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