GENERAL INFO

Title: 000002200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -822.325083389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1070 -0.7752 1.5551 2.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8160 -122.6156 -117.6731 2.7892 -0.4880 8.3084

JOB |

Energies

Energy Value Units
SCF Done: -822.324996295 Eh
Zero-point correction 0.323557 Eh
Thermal correction to Energy 0.341314 Eh
Thermal correction to Enthalpy 0.342258 Eh
Thermal correction to Gibbs Free Energy 0.274054 Eh
Sum of electronic and zero-point Energies -822.001439 Eh
Sum of electronic and thermal Energies -821.983682 Eh
Sum of electronic and thermal Enthalpies -821.982738 Eh
Sum of electronic and thermal Free Energies -822.050942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8864 0.7829 -1.6867 2.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9490 -124.1742 -116.1076 -2.1745 1.9746 7.5024

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