GENERAL INFO

Title: 000209833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122697
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: -784.238494144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8896 0.0474 -0.1474 3.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7428 -111.2501 -109.3006 -0.2351 -0.6559 -6.9656

JOB |

Energies

Energy Value Units
SCF Done: -784.238523071 Eh
Zero-point correction 0.312145 Eh
Thermal correction to Energy 0.331041 Eh
Thermal correction to Enthalpy 0.331985 Eh
Thermal correction to Gibbs Free Energy 0.264404 Eh
Sum of electronic and zero-point Energies -783.926378 Eh
Sum of electronic and thermal Energies -783.907482 Eh
Sum of electronic and thermal Enthalpies -783.906538 Eh
Sum of electronic and thermal Free Energies -783.974119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8883 -0.1820 0.0046 3.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2117 -103.2485 -117.3020 0.5351 -0.0332 0.4975

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