GENERAL INFO

Title: 000188294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117915
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: -823.504801484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2229 -0.0514 -0.9715 5.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8848 -125.9038 -108.4492 -0.3322 0.7255 -0.9356

JOB |

Energies

Energy Value Units
SCF Done: -823.504782381 Eh
Zero-point correction 0.341449 Eh
Thermal correction to Energy 0.360574 Eh
Thermal correction to Enthalpy 0.361518 Eh
Thermal correction to Gibbs Free Energy 0.292170 Eh
Sum of electronic and zero-point Energies -823.163333 Eh
Sum of electronic and thermal Energies -823.144209 Eh
Sum of electronic and thermal Enthalpies -823.143265 Eh
Sum of electronic and thermal Free Energies -823.212612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2349 0.9000 0.1466 5.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6427 -108.8066 -125.3796 0.7932 0.2145 3.1169

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