GENERAL INFO

Title: 000094082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 6 O 2
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: -1216.94122004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0723 -1.1141 -0.0176 1.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7274 -148.5792 -147.1835 0.1427 22.4630 0.4453

JOB |

Energies

Energy Value Units
SCF Done: -1216.94113357 Eh
Zero-point correction 0.431331 Eh
Thermal correction to Energy 0.459361 Eh
Thermal correction to Enthalpy 0.460305 Eh
Thermal correction to Gibbs Free Energy 0.369855 Eh
Sum of electronic and zero-point Energies -1216.509803 Eh
Sum of electronic and thermal Energies -1216.481773 Eh
Sum of electronic and thermal Enthalpies -1216.480829 Eh
Sum of electronic and thermal Free Energies -1216.571279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1142 0.0581 0.0162 1.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9284 -137.2673 -149.6461 0.1482 -0.1790 -21.9161

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