GENERAL INFO

Title: 000152642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98631
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: -1040.33360169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4321 -0.6473 -1.4124 5.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4373 -141.0622 -142.4955 -8.2098 -0.9308 2.8834

JOB |

Energies

Energy Value Units
SCF Done: -1040.33356609 Eh
Zero-point correction 0.437838 Eh
Thermal correction to Energy 0.459789 Eh
Thermal correction to Enthalpy 0.460733 Eh
Thermal correction to Gibbs Free Energy 0.388616 Eh
Sum of electronic and zero-point Energies -1039.895728 Eh
Sum of electronic and thermal Energies -1039.873777 Eh
Sum of electronic and thermal Enthalpies -1039.872833 Eh
Sum of electronic and thermal Free Energies -1039.944950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4375 -0.4332 -1.4716 5.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4581 -141.8744 -141.8383 -8.0023 -1.8797 2.9326

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