GENERAL INFO

Title: 000253541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO
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: -871.390048987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1568 1.3370 -1.7494 2.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5013 -125.7361 -128.0683 0.8888 -4.4426 -0.7546

JOB |

Energies

Energy Value Units
SCF Done: -871.390056765 Eh
Zero-point correction 0.464771 Eh
Thermal correction to Energy 0.485275 Eh
Thermal correction to Enthalpy 0.486219 Eh
Thermal correction to Gibbs Free Energy 0.418487 Eh
Sum of electronic and zero-point Energies -870.925286 Eh
Sum of electronic and thermal Energies -870.904782 Eh
Sum of electronic and thermal Enthalpies -870.903837 Eh
Sum of electronic and thermal Free Energies -870.971570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1629 -1.3762 1.7144 2.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5542 -125.8081 -128.1543 -1.0678 4.3399 -0.6011

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