GENERAL INFO

Title: 000193847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36 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: -970.002653994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1004 -1.4873 -1.1323 1.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6854 -162.6261 -139.7325 -6.3752 5.7064 3.9355

JOB |

Energies

Energy Value Units
SCF Done: -970.002662717 Eh
Zero-point correction 0.517684 Eh
Thermal correction to Energy 0.545156 Eh
Thermal correction to Enthalpy 0.546100 Eh
Thermal correction to Gibbs Free Energy 0.453047 Eh
Sum of electronic and zero-point Energies -969.484979 Eh
Sum of electronic and thermal Energies -969.457506 Eh
Sum of electronic and thermal Enthalpies -969.456562 Eh
Sum of electronic and thermal Free Energies -969.549616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1019 -1.4961 -1.1206 1.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6516 -162.6611 -139.8155 -6.1729 5.8649 4.0783

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