GENERAL INFO

Title: 000288930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N3
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: -1053.04320355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1289 2.8692 -1.0724 3.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9762 -140.8863 -147.8672 3.3894 -0.2186 -5.8222

JOB |

Energies

Energy Value Units
SCF Done: -1053.04320984 Eh
Zero-point correction 0.401211 Eh
Thermal correction to Energy 0.424052 Eh
Thermal correction to Enthalpy 0.424996 Eh
Thermal correction to Gibbs Free Energy 0.346182 Eh
Sum of electronic and zero-point Energies -1052.641999 Eh
Sum of electronic and thermal Energies -1052.619158 Eh
Sum of electronic and thermal Enthalpies -1052.618214 Eh
Sum of electronic and thermal Free Energies -1052.697028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 2.8970 0.9917 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8754 -140.9767 -148.3000 -3.4405 -0.1951 5.4577

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