GENERAL INFO

Title: 000002893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 3
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: -886.732216089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5125 -2.3869 0.0157 4.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7636 -122.6221 -120.0308 -7.5351 -6.1450 -0.2085

JOB |

Energies

Energy Value Units
SCF Done: -886.732126131 Eh
Zero-point correction 0.373151 Eh
Thermal correction to Energy 0.393686 Eh
Thermal correction to Enthalpy 0.394631 Eh
Thermal correction to Gibbs Free Energy 0.321771 Eh
Sum of electronic and zero-point Energies -886.358975 Eh
Sum of electronic and thermal Energies -886.338440 Eh
Sum of electronic and thermal Enthalpies -886.337496 Eh
Sum of electronic and thermal Free Energies -886.410355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5013 2.2320 0.8935 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2316 -122.5383 -120.1938 -9.4164 2.9525 -0.8164

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