GENERAL INFO

Title: 000087584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1037.99838795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9579 -3.0226 2.6846 5.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6623 -142.4355 -143.6562 29.1193 -27.9055 5.5231

JOB |

Energies

Energy Value Units
SCF Done: -1037.99838253 Eh
Zero-point correction 0.386528 Eh
Thermal correction to Energy 0.409949 Eh
Thermal correction to Enthalpy 0.410893 Eh
Thermal correction to Gibbs Free Energy 0.330320 Eh
Sum of electronic and zero-point Energies -1037.611854 Eh
Sum of electronic and thermal Energies -1037.588433 Eh
Sum of electronic and thermal Enthalpies -1037.587489 Eh
Sum of electronic and thermal Free Energies -1037.668063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0157 3.9968 -0.1513 5.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5575 -147.3728 -137.5707 41.5168 0.4960 0.4971

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