GENERAL INFO

Title: 000116041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -784.263515497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1514 -1.3274 -0.8844 5.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8744 -103.4566 -111.5996 -10.2846 -0.1430 1.1959

JOB |

Energies

Energy Value Units
SCF Done: -784.263585696 Eh
Zero-point correction 0.318772 Eh
Thermal correction to Energy 0.335101 Eh
Thermal correction to Enthalpy 0.336045 Eh
Thermal correction to Gibbs Free Energy 0.271929 Eh
Sum of electronic and zero-point Energies -783.944813 Eh
Sum of electronic and thermal Energies -783.928485 Eh
Sum of electronic and thermal Enthalpies -783.927541 Eh
Sum of electronic and thermal Free Energies -783.991657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1613 1.5423 -0.2597 5.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4996 -103.6292 -111.9319 -10.3937 -4.4410 0.5492

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