GENERAL INFO

Title: 000036844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -823.508771168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6836 -0.0469 -0.0829 3.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2286 -108.7808 -125.5089 -0.5834 -1.2468 0.5724

JOB |

Energies

Energy Value Units
SCF Done: -823.508767920 Eh
Zero-point correction 0.340205 Eh
Thermal correction to Energy 0.360768 Eh
Thermal correction to Enthalpy 0.361712 Eh
Thermal correction to Gibbs Free Energy 0.289920 Eh
Sum of electronic and zero-point Energies -823.168563 Eh
Sum of electronic and thermal Energies -823.148000 Eh
Sum of electronic and thermal Enthalpies -823.147056 Eh
Sum of electronic and thermal Free Energies -823.218848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6823 -0.1408 0.0139 3.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4758 -108.7010 -125.5521 1.7973 -0.0292 0.0075

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