GENERAL INFO

Title: 000107574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84921
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: -860.366067447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2828 -1.1636 0.3741 3.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0785 -110.9366 -129.7390 4.7804 -0.3065 -4.2471

JOB |

Energies

Energy Value Units
SCF Done: -860.366044315 Eh
Zero-point correction 0.325194 Eh
Thermal correction to Energy 0.344370 Eh
Thermal correction to Enthalpy 0.345314 Eh
Thermal correction to Gibbs Free Energy 0.276329 Eh
Sum of electronic and zero-point Energies -860.040850 Eh
Sum of electronic and thermal Energies -860.021675 Eh
Sum of electronic and thermal Enthalpies -860.020730 Eh
Sum of electronic and thermal Free Energies -860.089716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2936 1.1923 0.0194 3.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3944 -109.9361 -130.6806 -4.7435 -0.0056 0.0234

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