GENERAL INFO

Title: 000163791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -960.620399307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3935 -1.0314 -4.0228 6.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6677 -111.4955 -131.3863 3.4796 -2.0585 -8.2221

JOB |

Energies

Energy Value Units
SCF Done: -960.620300899 Eh
Zero-point correction 0.350726 Eh
Thermal correction to Energy 0.372751 Eh
Thermal correction to Enthalpy 0.373696 Eh
Thermal correction to Gibbs Free Energy 0.299888 Eh
Sum of electronic and zero-point Energies -960.269575 Eh
Sum of electronic and thermal Energies -960.247549 Eh
Sum of electronic and thermal Enthalpies -960.246605 Eh
Sum of electronic and thermal Free Energies -960.320413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3851 1.3041 3.9542 6.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8955 -111.2250 -131.1146 -1.7570 1.7167 -8.2615

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