GENERAL INFO

Title: 000080130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50846
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: -823.505343522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3342 -0.1663 -0.1442 4.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5160 -108.9872 -125.9723 1.8108 0.4627 0.8574

JOB |

Energies

Energy Value Units
SCF Done: -823.505357799 Eh
Zero-point correction 0.340799 Eh
Thermal correction to Energy 0.361233 Eh
Thermal correction to Enthalpy 0.362177 Eh
Thermal correction to Gibbs Free Energy 0.289658 Eh
Sum of electronic and zero-point Energies -823.164559 Eh
Sum of electronic and thermal Energies -823.144125 Eh
Sum of electronic and thermal Enthalpies -823.143181 Eh
Sum of electronic and thermal Free Energies -823.215700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3316 0.1188 0.2450 4.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0127 -108.9000 -125.9891 -2.4764 1.1524 -0.3983

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