GENERAL INFO

Title: 000269367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O3
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: -1010.87043031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9024 4.4137 0.7757 4.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5368 -131.0375 -136.5103 3.1936 -12.8696 -8.4751

JOB |

Energies

Energy Value Units
SCF Done: -1010.87031956 Eh
Zero-point correction 0.349076 Eh
Thermal correction to Energy 0.371019 Eh
Thermal correction to Enthalpy 0.371963 Eh
Thermal correction to Gibbs Free Energy 0.296616 Eh
Sum of electronic and zero-point Energies -1010.521243 Eh
Sum of electronic and thermal Energies -1010.499301 Eh
Sum of electronic and thermal Enthalpies -1010.498357 Eh
Sum of electronic and thermal Free Energies -1010.573703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8210 3.6104 -2.6809 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0423 -125.7206 -142.6321 -8.7123 -8.8880 2.8326

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