GENERAL INFO

Title: 000240139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4
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: -844.064752183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 -0.9186 0.1908 2.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2011 -107.5869 -106.3113 -4.4380 4.6176 -0.8756

JOB |

Energies

Energy Value Units
SCF Done: -844.064742346 Eh
Zero-point correction 0.294742 Eh
Thermal correction to Energy 0.311613 Eh
Thermal correction to Enthalpy 0.312558 Eh
Thermal correction to Gibbs Free Energy 0.249729 Eh
Sum of electronic and zero-point Energies -843.770000 Eh
Sum of electronic and thermal Energies -843.753129 Eh
Sum of electronic and thermal Enthalpies -843.752185 Eh
Sum of electronic and thermal Free Energies -843.815014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5563 -0.2668 -0.8581 2.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7266 -107.2965 -106.8703 -1.9226 5.5112 -0.9211

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