GENERAL INFO

Title: 000051963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 4
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: -920.184161855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0944 6.5336 -1.4109 7.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4896 -101.0139 -115.0808 1.9674 -0.8140 -8.5040

JOB |

Energies

Energy Value Units
SCF Done: -920.184094502 Eh
Zero-point correction 0.303415 Eh
Thermal correction to Energy 0.323400 Eh
Thermal correction to Enthalpy 0.324344 Eh
Thermal correction to Gibbs Free Energy 0.252636 Eh
Sum of electronic and zero-point Energies -919.880679 Eh
Sum of electronic and thermal Energies -919.860695 Eh
Sum of electronic and thermal Enthalpies -919.859751 Eh
Sum of electronic and thermal Free Energies -919.931459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2260 -6.5992 -0.1787 7.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8464 -97.5177 -118.1749 -1.7858 1.7242 -1.9115

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