GENERAL INFO

Title: 000058931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38059
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: -784.269578946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 -7.4805 1.3061 7.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9791 -123.0119 -113.5956 15.1834 -7.3790 1.2470

JOB |

Energies

Energy Value Units
SCF Done: -784.269593587 Eh
Zero-point correction 0.318263 Eh
Thermal correction to Energy 0.335010 Eh
Thermal correction to Enthalpy 0.335954 Eh
Thermal correction to Gibbs Free Energy 0.273156 Eh
Sum of electronic and zero-point Energies -783.951331 Eh
Sum of electronic and thermal Energies -783.934584 Eh
Sum of electronic and thermal Enthalpies -783.933639 Eh
Sum of electronic and thermal Free Energies -783.996437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2474 -7.5363 0.9024 7.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4435 -124.2936 -113.2902 16.3958 -6.9441 0.7181

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