GENERAL INFO

Title: 000220619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3O
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: -979.573525616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0522 1.0814 -0.2677 1.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2950 -121.4398 -141.6473 5.8655 1.3871 3.4466

JOB |

Energies

Energy Value Units
SCF Done: -979.573535083 Eh
Zero-point correction 0.447937 Eh
Thermal correction to Energy 0.472883 Eh
Thermal correction to Enthalpy 0.473827 Eh
Thermal correction to Gibbs Free Energy 0.390005 Eh
Sum of electronic and zero-point Energies -979.125598 Eh
Sum of electronic and thermal Energies -979.100652 Eh
Sum of electronic and thermal Enthalpies -979.099708 Eh
Sum of electronic and thermal Free Energies -979.183531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0028 -1.1280 0.2632 1.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2360 -122.2701 -141.6269 -7.3872 -1.5005 3.4614

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