GENERAL INFO

Title: 000089627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57941
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: -822.294408082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9441 -0.6968 2.4755 3.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4664 -122.2908 -108.2522 -4.6944 1.1329 4.2731

JOB |

Energies

Energy Value Units
SCF Done: -822.294421004 Eh
Zero-point correction 0.323696 Eh
Thermal correction to Energy 0.341238 Eh
Thermal correction to Enthalpy 0.342183 Eh
Thermal correction to Gibbs Free Energy 0.275115 Eh
Sum of electronic and zero-point Energies -821.970725 Eh
Sum of electronic and thermal Energies -821.953183 Eh
Sum of electronic and thermal Enthalpies -821.952238 Eh
Sum of electronic and thermal Free Energies -822.019306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9328 0.5211 -2.5271 3.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2379 -120.8977 -109.2965 5.2598 -1.5234 5.5304

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