GENERAL INFO

Title: 000090951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -767.054631336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9951 1.3307 0.4684 4.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7791 -104.5095 -118.9378 -11.0341 0.6585 3.1082

JOB |

Energies

Energy Value Units
SCF Done: -767.054598181 Eh
Zero-point correction 0.302289 Eh
Thermal correction to Energy 0.319107 Eh
Thermal correction to Enthalpy 0.320051 Eh
Thermal correction to Gibbs Free Energy 0.255141 Eh
Sum of electronic and zero-point Energies -766.752309 Eh
Sum of electronic and thermal Energies -766.735491 Eh
Sum of electronic and thermal Enthalpies -766.734547 Eh
Sum of electronic and thermal Free Energies -766.799457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0177 1.3425 -0.0547 4.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1692 -103.8065 -119.4761 -10.5256 3.7034 -1.8164

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