GENERAL INFO

Title: 000207561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 5 O 1
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: -1086.55647479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5547 4.4088 2.4865 5.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3525 -114.8969 -149.2153 -8.8505 -13.5853 -0.1063

JOB |

Energies

Energy Value Units
SCF Done: -1086.55646735 Eh
Zero-point correction 0.416787 Eh
Thermal correction to Energy 0.440662 Eh
Thermal correction to Enthalpy 0.441606 Eh
Thermal correction to Gibbs Free Energy 0.359818 Eh
Sum of electronic and zero-point Energies -1086.139680 Eh
Sum of electronic and thermal Energies -1086.115806 Eh
Sum of electronic and thermal Enthalpies -1086.114862 Eh
Sum of electronic and thermal Free Energies -1086.196649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0044 4.7190 -2.1819 5.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2856 -118.0761 -148.4130 17.5851 -11.9029 3.2859

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