GENERAL INFO

Title: 000053337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -997.805152207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7509 -0.6983 -0.9166 3.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9518 -134.1572 -146.8641 1.4782 -3.3383 6.2656

JOB |

Energies

Energy Value Units
SCF Done: -997.805091348 Eh
Zero-point correction 0.384700 Eh
Thermal correction to Energy 0.406163 Eh
Thermal correction to Enthalpy 0.407108 Eh
Thermal correction to Gibbs Free Energy 0.334131 Eh
Sum of electronic and zero-point Energies -997.420391 Eh
Sum of electronic and thermal Energies -997.398928 Eh
Sum of electronic and thermal Enthalpies -997.397984 Eh
Sum of electronic and thermal Free Energies -997.470961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6338 -1.4430 -0.3352 3.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2116 -131.9139 -149.9570 2.0249 -2.9784 0.7336

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