GENERAL INFO

Title: 000171508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1041.53711308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1170 -0.2694 -1.7442 2.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8541 -129.4176 -145.3696 -4.4547 7.5101 -9.6625

JOB |

Energies

Energy Value Units
SCF Done: -1041.53706837 Eh
Zero-point correction 0.453196 Eh
Thermal correction to Energy 0.480023 Eh
Thermal correction to Enthalpy 0.480968 Eh
Thermal correction to Gibbs Free Energy 0.387303 Eh
Sum of electronic and zero-point Energies -1041.083872 Eh
Sum of electronic and thermal Energies -1041.057045 Eh
Sum of electronic and thermal Enthalpies -1041.056101 Eh
Sum of electronic and thermal Free Energies -1041.149766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0403 -0.5383 -1.7728 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5510 -130.2571 -144.5055 -1.5502 9.3223 -8.6143

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