GENERAL INFO

Title: 000122003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3
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: -902.052707572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5291 2.1759 3.1211 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4441 -122.6794 -131.1245 1.0345 -2.3263 5.8747

JOB |

Energies

Energy Value Units
SCF Done: -902.052334365 Eh
Zero-point correction 0.401625 Eh
Thermal correction to Energy 0.421720 Eh
Thermal correction to Enthalpy 0.422664 Eh
Thermal correction to Gibbs Free Energy 0.353178 Eh
Sum of electronic and zero-point Energies -901.650709 Eh
Sum of electronic and thermal Energies -901.630615 Eh
Sum of electronic and thermal Enthalpies -901.629670 Eh
Sum of electronic and thermal Free Energies -901.699156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5129 -2.6755 2.7081 3.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4433 -121.1375 -132.8350 0.6202 2.0510 -4.1470

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