GENERAL INFO

Title: 000242332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O2
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: -892.465466134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7283 1.0450 2.2347 2.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2755 -132.3679 -126.6855 -9.4526 1.6747 -2.3878

JOB |

Energies

Energy Value Units
SCF Done: -892.465464888 Eh
Zero-point correction 0.475933 Eh
Thermal correction to Energy 0.496311 Eh
Thermal correction to Enthalpy 0.497256 Eh
Thermal correction to Gibbs Free Energy 0.429928 Eh
Sum of electronic and zero-point Energies -891.989532 Eh
Sum of electronic and thermal Energies -891.969154 Eh
Sum of electronic and thermal Enthalpies -891.968209 Eh
Sum of electronic and thermal Free Energies -892.035537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7345 1.0361 2.2369 2.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2774 -132.3226 -126.8045 -9.4598 1.5353 -2.4440

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