GENERAL INFO

Title: 000176689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 3
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: -1051.84863252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7896 3.0472 2.1334 3.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0977 -143.1579 -146.9313 -5.9512 -0.8880 4.0118

JOB |

Energies

Energy Value Units
SCF Done: -1051.84863147 Eh
Zero-point correction 0.380967 Eh
Thermal correction to Energy 0.401931 Eh
Thermal correction to Enthalpy 0.402875 Eh
Thermal correction to Gibbs Free Energy 0.329620 Eh
Sum of electronic and zero-point Energies -1051.467664 Eh
Sum of electronic and thermal Energies -1051.446700 Eh
Sum of electronic and thermal Enthalpies -1051.445756 Eh
Sum of electronic and thermal Free Energies -1051.519011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7105 -3.1758 1.9671 3.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6897 -143.3409 -147.4374 -5.8092 0.8997 -3.7298

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