GENERAL INFO

Title: 000110821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1
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: -674.912222102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0586 0.8170 0.6551 1.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1387 -91.9813 -101.3825 -2.7588 3.9267 3.3289

JOB |

Energies

Energy Value Units
SCF Done: -674.912144044 Eh
Zero-point correction 0.305912 Eh
Thermal correction to Energy 0.321921 Eh
Thermal correction to Enthalpy 0.322865 Eh
Thermal correction to Gibbs Free Energy 0.260051 Eh
Sum of electronic and zero-point Energies -674.606232 Eh
Sum of electronic and thermal Energies -674.590223 Eh
Sum of electronic and thermal Enthalpies -674.589279 Eh
Sum of electronic and thermal Free Energies -674.652093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1124 -0.8397 0.6183 1.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8430 -92.1468 -101.6413 -2.9840 -3.9368 -3.0972

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