GENERAL INFO

Title: 000135297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -821.160245550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3940 0.6069 -0.7005 2.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5933 -109.1390 -119.1708 5.8801 -2.3049 -7.3247

JOB |

Energies

Energy Value Units
SCF Done: -821.160220041 Eh
Zero-point correction 0.300264 Eh
Thermal correction to Energy 0.317603 Eh
Thermal correction to Enthalpy 0.318547 Eh
Thermal correction to Gibbs Free Energy 0.253597 Eh
Sum of electronic and zero-point Energies -820.859957 Eh
Sum of electronic and thermal Energies -820.842617 Eh
Sum of electronic and thermal Enthalpies -820.841673 Eh
Sum of electronic and thermal Free Energies -820.906624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4263 -0.7267 0.4193 2.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5499 -105.9133 -122.9444 -6.1197 -0.2257 -1.5880

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