GENERAL INFO

Title: 000206934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123774
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: -821.145828372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7415 -1.6583 -1.0370 5.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2157 -108.7617 -114.7769 3.2319 3.3850 6.1681

JOB |

Energies

Energy Value Units
SCF Done: -821.145793423 Eh
Zero-point correction 0.301888 Eh
Thermal correction to Energy 0.317662 Eh
Thermal correction to Enthalpy 0.318607 Eh
Thermal correction to Gibbs Free Energy 0.257922 Eh
Sum of electronic and zero-point Energies -820.843906 Eh
Sum of electronic and thermal Energies -820.828131 Eh
Sum of electronic and thermal Enthalpies -820.827187 Eh
Sum of electronic and thermal Free Energies -820.887872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7421 -1.7740 -0.8203 5.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6088 -107.0788 -116.4070 3.6740 2.8410 5.0487

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