GENERAL INFO

Title: 000100075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2
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: -768.240142499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1240 2.1097 1.1980 2.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6499 -105.6396 -115.2430 2.6212 1.0096 1.5372

JOB |

Energies

Energy Value Units
SCF Done: -768.240151838 Eh
Zero-point correction 0.328496 Eh
Thermal correction to Energy 0.344683 Eh
Thermal correction to Enthalpy 0.345627 Eh
Thermal correction to Gibbs Free Energy 0.286036 Eh
Sum of electronic and zero-point Energies -767.911656 Eh
Sum of electronic and thermal Energies -767.895469 Eh
Sum of electronic and thermal Enthalpies -767.894525 Eh
Sum of electronic and thermal Free Energies -767.954116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1156 -2.0990 1.2244 2.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4971 -105.8950 -115.2772 2.7362 -1.1402 -1.5216

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