GENERAL INFO

Title: 000277491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O
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: -896.244672181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5116 4.3689 2.3101 6.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9103 -123.8648 -128.4347 8.9925 4.4150 2.4492

JOB |

Energies

Energy Value Units
SCF Done: -896.244735148 Eh
Zero-point correction 0.300371 Eh
Thermal correction to Energy 0.320566 Eh
Thermal correction to Enthalpy 0.321510 Eh
Thermal correction to Gibbs Free Energy 0.249955 Eh
Sum of electronic and zero-point Energies -895.944364 Eh
Sum of electronic and thermal Energies -895.924169 Eh
Sum of electronic and thermal Enthalpies -895.923225 Eh
Sum of electronic and thermal Free Energies -895.994780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5235 -4.9321 0.0061 6.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9741 -121.3954 -129.4686 9.5249 0.0671 0.0185

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