GENERAL INFO

Title: 000216702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126255
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: -871.382872314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2458 -1.7773 1.0073 2.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7413 -136.7529 -119.3131 -3.2597 2.9997 0.8132

JOB |

Energies

Energy Value Units
SCF Done: -871.382869212 Eh
Zero-point correction 0.458895 Eh
Thermal correction to Energy 0.481612 Eh
Thermal correction to Enthalpy 0.482556 Eh
Thermal correction to Gibbs Free Energy 0.405779 Eh
Sum of electronic and zero-point Energies -870.923975 Eh
Sum of electronic and thermal Energies -870.901257 Eh
Sum of electronic and thermal Enthalpies -870.900313 Eh
Sum of electronic and thermal Free Energies -870.977090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4126 1.4340 -1.2948 2.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4072 -135.4571 -120.1473 2.2133 -3.8629 3.4159

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