GENERAL INFO

Title: 000183150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1040.36480919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9588 1.3931 -2.9652 4.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7223 -132.1213 -148.9919 -6.8141 -8.0180 -0.4410

JOB |

Energies

Energy Value Units
SCF Done: -1040.36487236 Eh
Zero-point correction 0.438955 Eh
Thermal correction to Energy 0.460192 Eh
Thermal correction to Enthalpy 0.461136 Eh
Thermal correction to Gibbs Free Energy 0.390680 Eh
Sum of electronic and zero-point Energies -1039.925917 Eh
Sum of electronic and thermal Energies -1039.904680 Eh
Sum of electronic and thermal Enthalpies -1039.903736 Eh
Sum of electronic and thermal Free Energies -1039.974192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9429 -1.5317 -2.9127 4.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1774 -132.3249 -148.9885 -6.7035 8.3050 0.2743

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