GENERAL INFO

Title: 000244711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H39NO
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: -876.164944742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1707 -0.4477 0.4547 1.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5530 -136.4763 -134.3392 1.4644 5.3723 -1.9710

JOB |

Energies

Energy Value Units
SCF Done: -876.164832039 Eh
Zero-point correction 0.546708 Eh
Thermal correction to Energy 0.572641 Eh
Thermal correction to Enthalpy 0.573585 Eh
Thermal correction to Gibbs Free Energy 0.489744 Eh
Sum of electronic and zero-point Energies -875.618124 Eh
Sum of electronic and thermal Energies -875.592191 Eh
Sum of electronic and thermal Enthalpies -875.591247 Eh
Sum of electronic and thermal Free Energies -875.675088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1755 0.3520 0.5221 1.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7047 -136.8459 -133.7326 2.3875 -5.2584 1.4538

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