GENERAL INFO

Title: 000209552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 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: -897.500914058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7027 2.7693 -1.7146 3.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1350 -118.5762 -120.9848 -8.3432 1.1107 4.3210

JOB |

Energies

Energy Value Units
SCF Done: -897.500893683 Eh
Zero-point correction 0.328209 Eh
Thermal correction to Energy 0.345911 Eh
Thermal correction to Enthalpy 0.346856 Eh
Thermal correction to Gibbs Free Energy 0.280141 Eh
Sum of electronic and zero-point Energies -897.172685 Eh
Sum of electronic and thermal Energies -897.154982 Eh
Sum of electronic and thermal Enthalpies -897.154038 Eh
Sum of electronic and thermal Free Energies -897.220753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9179 2.8630 1.4361 3.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3502 -117.9347 -120.2489 8.9311 0.8916 -3.9810

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