GENERAL INFO

Title: 000161755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -823.583255593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2344 -0.0693 2.2824 2.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8551 -119.2459 -113.4237 4.4708 1.3747 2.0754

JOB |

Energies

Energy Value Units
SCF Done: -823.583216365 Eh
Zero-point correction 0.342402 Eh
Thermal correction to Energy 0.362412 Eh
Thermal correction to Enthalpy 0.363356 Eh
Thermal correction to Gibbs Free Energy 0.295199 Eh
Sum of electronic and zero-point Energies -823.240814 Eh
Sum of electronic and thermal Energies -823.220805 Eh
Sum of electronic and thermal Enthalpies -823.219860 Eh
Sum of electronic and thermal Free Energies -823.288017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 -1.6730 1.5444 2.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6030 -114.0476 -119.2135 3.7413 1.5070 -2.6355

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