GENERAL INFO

Title: 000218683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3
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: -860.402214725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9258 0.6877 -0.3335 2.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6331 -112.2786 -116.9335 0.2642 2.8269 -1.1054

JOB |

Energies

Energy Value Units
SCF Done: -860.402192677 Eh
Zero-point correction 0.329435 Eh
Thermal correction to Energy 0.347528 Eh
Thermal correction to Enthalpy 0.348473 Eh
Thermal correction to Gibbs Free Energy 0.282645 Eh
Sum of electronic and zero-point Energies -860.072757 Eh
Sum of electronic and thermal Energies -860.054664 Eh
Sum of electronic and thermal Enthalpies -860.053720 Eh
Sum of electronic and thermal Free Energies -860.119548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9685 -0.5554 -0.3294 2.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3744 -112.3171 -116.9481 -2.1476 -2.9595 0.9273

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