GENERAL INFO

Title: 000098067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -786.636758095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4965 -0.7652 3.1290 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6532 -113.0464 -115.0104 2.3752 -21.4785 -3.4612

JOB |

Energies

Energy Value Units
SCF Done: -786.636675332 Eh
Zero-point correction 0.360324 Eh
Thermal correction to Energy 0.379429 Eh
Thermal correction to Enthalpy 0.380373 Eh
Thermal correction to Gibbs Free Energy 0.310355 Eh
Sum of electronic and zero-point Energies -786.276351 Eh
Sum of electronic and thermal Energies -786.257246 Eh
Sum of electronic and thermal Enthalpies -786.256302 Eh
Sum of electronic and thermal Free Energies -786.326321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3369 2.3497 -2.3034 3.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1769 -111.4421 -118.9239 -13.5424 16.9523 0.4953

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