GENERAL INFO

Title: 000227654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O
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: -813.756981146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4522 0.8003 0.3645 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6090 -112.1366 -122.5637 -1.2166 -1.3905 0.9786

JOB |

Energies

Energy Value Units
SCF Done: -813.756957593 Eh
Zero-point correction 0.399178 Eh
Thermal correction to Energy 0.419470 Eh
Thermal correction to Enthalpy 0.420414 Eh
Thermal correction to Gibbs Free Energy 0.352204 Eh
Sum of electronic and zero-point Energies -813.357779 Eh
Sum of electronic and thermal Energies -813.337487 Eh
Sum of electronic and thermal Enthalpies -813.336543 Eh
Sum of electronic and thermal Free Energies -813.404754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4675 0.6747 0.4273 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1547 -112.0480 -122.6398 -0.4935 -1.6861 0.9275

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