GENERAL INFO

Title: 000208459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -860.382849249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9371 0.1502 -0.0663 5.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1132 -113.9972 -124.0590 0.4383 -0.7465 7.7838

JOB |

Energies

Energy Value Units
SCF Done: -860.382853778 Eh
Zero-point correction 0.330511 Eh
Thermal correction to Energy 0.347734 Eh
Thermal correction to Enthalpy 0.348678 Eh
Thermal correction to Gibbs Free Energy 0.284174 Eh
Sum of electronic and zero-point Energies -860.052343 Eh
Sum of electronic and thermal Energies -860.035120 Eh
Sum of electronic and thermal Enthalpies -860.034176 Eh
Sum of electronic and thermal Free Energies -860.098680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9292 0.2787 -0.1994 5.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6076 -109.7429 -128.2737 0.4880 -1.2228 -0.0691

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