GENERAL INFO

Title: 000246939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3
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: -823.505124500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7431 0.1115 -0.1371 4.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5230 -112.7449 -122.0037 1.2379 0.1024 -7.2181

JOB |

Energies

Energy Value Units
SCF Done: -823.505147910 Eh
Zero-point correction 0.341372 Eh
Thermal correction to Energy 0.361403 Eh
Thermal correction to Enthalpy 0.362347 Eh
Thermal correction to Gibbs Free Energy 0.290205 Eh
Sum of electronic and zero-point Energies -823.163776 Eh
Sum of electronic and thermal Energies -823.143745 Eh
Sum of electronic and thermal Enthalpies -823.142801 Eh
Sum of electronic and thermal Free Energies -823.214943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7429 0.1332 0.1122 4.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9233 -109.6186 -125.1413 -0.9736 0.3158 3.6438

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