GENERAL INFO

Title: 000218218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129623
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: -979.575115472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3664 0.5879 -1.5363 4.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3846 -137.1398 -134.0227 2.1639 -10.8985 4.7634

JOB |

Energies

Energy Value Units
SCF Done: -979.575257658 Eh
Zero-point correction 0.451847 Eh
Thermal correction to Energy 0.474318 Eh
Thermal correction to Enthalpy 0.475262 Eh
Thermal correction to Gibbs Free Energy 0.398835 Eh
Sum of electronic and zero-point Energies -979.123411 Eh
Sum of electronic and thermal Energies -979.100940 Eh
Sum of electronic and thermal Enthalpies -979.099996 Eh
Sum of electronic and thermal Free Energies -979.176422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4170 -0.3145 1.4722 4.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8299 -137.1176 -133.6075 1.0812 10.2388 3.8476

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