GENERAL INFO

Title: 000236251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO2
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: -945.373803120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1336 -0.3374 -4.8179 5.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2699 -127.8631 -138.7493 1.2073 -3.7173 3.4436

JOB |

Energies

Energy Value Units
SCF Done: -945.373704014 Eh
Zero-point correction 0.442759 Eh
Thermal correction to Energy 0.466305 Eh
Thermal correction to Enthalpy 0.467249 Eh
Thermal correction to Gibbs Free Energy 0.387181 Eh
Sum of electronic and zero-point Energies -944.930945 Eh
Sum of electronic and thermal Energies -944.907399 Eh
Sum of electronic and thermal Enthalpies -944.906455 Eh
Sum of electronic and thermal Free Energies -944.986523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0238 -1.2761 4.7305 5.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7434 -127.1647 -139.3250 -0.0517 -4.0104 -0.7984

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