GENERAL INFO

Title: 000216738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -925.234240036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8280 -0.1791 0.3279 0.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2267 -135.9280 -135.2506 -0.1306 0.5245 -0.5970

JOB |

Energies

Energy Value Units
SCF Done: -925.234166615 Eh
Zero-point correction 0.440989 Eh
Thermal correction to Energy 0.462016 Eh
Thermal correction to Enthalpy 0.462960 Eh
Thermal correction to Gibbs Free Energy 0.389881 Eh
Sum of electronic and zero-point Energies -924.793178 Eh
Sum of electronic and thermal Energies -924.772151 Eh
Sum of electronic and thermal Enthalpies -924.771206 Eh
Sum of electronic and thermal Free Energies -924.844285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8825 -0.0819 0.2002 0.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7659 -135.4499 -135.4366 -0.6110 0.5022 -0.8335

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