GENERAL INFO

Title: 000155408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -967.513144708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9130 0.5196 -1.3408 3.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3082 -131.0807 -132.8332 3.5979 5.6147 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -967.513035274 Eh
Zero-point correction 0.465157 Eh
Thermal correction to Energy 0.491302 Eh
Thermal correction to Enthalpy 0.492247 Eh
Thermal correction to Gibbs Free Energy 0.411549 Eh
Sum of electronic and zero-point Energies -967.047878 Eh
Sum of electronic and thermal Energies -967.021733 Eh
Sum of electronic and thermal Enthalpies -967.020789 Eh
Sum of electronic and thermal Free Energies -967.101487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9835 -0.0235 1.2855 3.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2395 -132.5645 -132.5349 -4.9358 5.3052 0.9464

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