GENERAL INFO

Title: 000090900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -922.638691013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8027 -0.7146 2.1763 2.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4936 -109.8482 -124.7229 -2.0981 0.2407 -6.3224

JOB |

Energies

Energy Value Units
SCF Done: -922.638698289 Eh
Zero-point correction 0.347606 Eh
Thermal correction to Energy 0.368663 Eh
Thermal correction to Enthalpy 0.369607 Eh
Thermal correction to Gibbs Free Energy 0.295332 Eh
Sum of electronic and zero-point Energies -922.291093 Eh
Sum of electronic and thermal Energies -922.270035 Eh
Sum of electronic and thermal Enthalpies -922.269091 Eh
Sum of electronic and thermal Free Energies -922.343367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8645 -0.8166 2.1158 2.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2203 -109.2581 -125.4704 -2.4716 -0.3049 -5.5433

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