GENERAL INFO

Title: 000190234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -944.856937887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4333 0.6672 -0.3480 0.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1739 -136.4263 -136.5670 0.4260 -0.5590 2.8401

JOB |

Energies

Energy Value Units
SCF Done: -944.856947338 Eh
Zero-point correction 0.413057 Eh
Thermal correction to Energy 0.434593 Eh
Thermal correction to Enthalpy 0.435537 Eh
Thermal correction to Gibbs Free Energy 0.363711 Eh
Sum of electronic and zero-point Energies -944.443890 Eh
Sum of electronic and thermal Energies -944.422355 Eh
Sum of electronic and thermal Enthalpies -944.421410 Eh
Sum of electronic and thermal Free Energies -944.493236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7619 -0.2508 0.3307 0.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8121 -136.8515 -136.6204 0.7316 -2.9167 -0.2597

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