GENERAL INFO

Title: 000023037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 4
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: -1108.36938883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3123 -2.0747 0.1028 3.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4850 -115.9642 -162.3052 -4.3436 1.8508 -4.9242

JOB |

Energies

Energy Value Units
SCF Done: -1108.36936892 Eh
Zero-point correction 0.417007 Eh
Thermal correction to Energy 0.442265 Eh
Thermal correction to Enthalpy 0.443209 Eh
Thermal correction to Gibbs Free Energy 0.361650 Eh
Sum of electronic and zero-point Energies -1107.952362 Eh
Sum of electronic and thermal Energies -1107.927104 Eh
Sum of electronic and thermal Enthalpies -1107.926160 Eh
Sum of electronic and thermal Free Energies -1108.007719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3621 -1.9962 -0.0066 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9003 -115.6530 -162.7270 4.8257 1.1848 2.3580

Report data Creative Commons License
This HTML file Creative Commons License