GENERAL INFO

Title: 000038476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.568377393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2608 -0.2551 3.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.2459 -75.6972 -117.0643 0.0004 -0.0060 0.9363

JOB |

Energies

Energy Value Units
SCF Done: -783.568379240 Eh
Zero-point correction 0.308964 Eh
Thermal correction to Energy 0.326237 Eh
Thermal correction to Enthalpy 0.327181 Eh
Thermal correction to Gibbs Free Energy 0.265593 Eh
Sum of electronic and zero-point Energies -783.259415 Eh
Sum of electronic and thermal Energies -783.242142 Eh
Sum of electronic and thermal Enthalpies -783.241198 Eh
Sum of electronic and thermal Free Energies -783.302786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.0025 -0.2457 3.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.2458 -76.0284 -117.0709 0.0004 0.0007 -0.7578

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