GENERAL INFO

Title: 000174390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1010.56861200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9131 1.9454 1.4048 2.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
12.8753 -131.4325 -116.3270 12.4422 10.8706 19.6236

JOB |

Energies

Energy Value Units
SCF Done: -1010.56857018 Eh
Zero-point correction 0.399590 Eh
Thermal correction to Energy 0.423113 Eh
Thermal correction to Enthalpy 0.424057 Eh
Thermal correction to Gibbs Free Energy 0.344197 Eh
Sum of electronic and zero-point Energies -1010.168980 Eh
Sum of electronic and thermal Energies -1010.145457 Eh
Sum of electronic and thermal Enthalpies -1010.144513 Eh
Sum of electronic and thermal Free Energies -1010.224373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4597 -2.7891 -0.1955 3.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
13.2910 -102.4195 -145.0600 15.9286 -3.2936 -1.0543

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