GENERAL INFO

Title: 000259424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3
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: -903.172890565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1208 -1.2070 1.2263 2.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6305 -130.9508 -134.1249 7.2442 -2.2577 1.8879

JOB |

Energies

Energy Value Units
SCF Done: -903.172820610 Eh
Zero-point correction 0.422359 Eh
Thermal correction to Energy 0.443865 Eh
Thermal correction to Enthalpy 0.444809 Eh
Thermal correction to Gibbs Free Energy 0.370026 Eh
Sum of electronic and zero-point Energies -902.750461 Eh
Sum of electronic and thermal Energies -902.728956 Eh
Sum of electronic and thermal Enthalpies -902.728012 Eh
Sum of electronic and thermal Free Energies -902.802795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1715 -0.8111 1.4449 2.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2134 -130.0190 -135.1056 6.2015 -3.5070 0.8205

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