GENERAL INFO

Title: 000104629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1
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: -904.444074194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3719 -0.6134 -0.3976 0.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1919 -128.2806 -134.0525 4.0718 -4.1080 1.1845

JOB |

Energies

Energy Value Units
SCF Done: -904.444057041 Eh
Zero-point correction 0.365516 Eh
Thermal correction to Energy 0.384193 Eh
Thermal correction to Enthalpy 0.385137 Eh
Thermal correction to Gibbs Free Energy 0.316009 Eh
Sum of electronic and zero-point Energies -904.078541 Eh
Sum of electronic and thermal Energies -904.059864 Eh
Sum of electronic and thermal Enthalpies -904.058920 Eh
Sum of electronic and thermal Free Energies -904.128048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3600 0.6327 -0.3782 0.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9626 -128.3706 -134.1341 3.8652 4.1993 -1.1288

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