GENERAL INFO

Title: 000161313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101726
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: -784.274216761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0375 1.0955 -0.6955 4.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9907 -113.3161 -113.5715 -6.7154 5.8567 -0.9077

JOB |

Energies

Energy Value Units
SCF Done: -784.274215105 Eh
Zero-point correction 0.317612 Eh
Thermal correction to Energy 0.334091 Eh
Thermal correction to Enthalpy 0.335035 Eh
Thermal correction to Gibbs Free Energy 0.272009 Eh
Sum of electronic and zero-point Energies -783.956603 Eh
Sum of electronic and thermal Energies -783.940124 Eh
Sum of electronic and thermal Enthalpies -783.939180 Eh
Sum of electronic and thermal Free Energies -784.002206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0372 0.8507 0.9833 4.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6352 -113.9602 -112.9637 4.9324 7.7753 0.7723

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