GENERAL INFO

Title: 000147831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80603
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: -922.612016917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4486 2.0328 0.1116 2.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2453 -118.8134 -121.6077 -0.1153 -9.7944 -2.5400

JOB |

Energies

Energy Value Units
SCF Done: -922.612009922 Eh
Zero-point correction 0.349553 Eh
Thermal correction to Energy 0.370116 Eh
Thermal correction to Enthalpy 0.371060 Eh
Thermal correction to Gibbs Free Energy 0.299537 Eh
Sum of electronic and zero-point Energies -922.262456 Eh
Sum of electronic and thermal Energies -922.241894 Eh
Sum of electronic and thermal Enthalpies -922.240950 Eh
Sum of electronic and thermal Free Energies -922.312473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4998 2.0216 -0.0948 2.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4273 -119.0249 -121.2266 0.3177 -10.2560 2.3268

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