GENERAL INFO

Title: 000072770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -783.149730889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.1372 -0.1595 1.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6778 -99.0350 -119.9491 0.0000 -0.0001 0.1207

JOB |

Energies

Energy Value Units
SCF Done: -783.149730861 Eh
Zero-point correction 0.293185 Eh
Thermal correction to Energy 0.310161 Eh
Thermal correction to Enthalpy 0.311105 Eh
Thermal correction to Gibbs Free Energy 0.250448 Eh
Sum of electronic and zero-point Energies -782.856545 Eh
Sum of electronic and thermal Energies -782.839570 Eh
Sum of electronic and thermal Enthalpies -782.838626 Eh
Sum of electronic and thermal Free Energies -782.899282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1370 0.1606 1.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6778 -99.1320 -119.9470 -0.0003 -0.0027 0.1396

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