GENERAL INFO

Title: 000206770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3
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: -821.147656289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 0.3903 -1.7085 1.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0455 -110.7676 -115.5496 -8.2877 12.3795 8.6805

JOB |

Energies

Energy Value Units
SCF Done: -821.147616533 Eh
Zero-point correction 0.302396 Eh
Thermal correction to Energy 0.318883 Eh
Thermal correction to Enthalpy 0.319827 Eh
Thermal correction to Gibbs Free Energy 0.257655 Eh
Sum of electronic and zero-point Energies -820.845220 Eh
Sum of electronic and thermal Energies -820.828733 Eh
Sum of electronic and thermal Enthalpies -820.827789 Eh
Sum of electronic and thermal Free Energies -820.889962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2010 0.2288 -1.7364 1.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6311 -109.4556 -117.3451 -7.3305 12.9847 8.3960

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