GENERAL INFO

Title: 000111045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 O 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: -1128.21628090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4267 2.7790 0.0003 8.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9612 -138.9238 -166.1280 3.2431 0.0462 -0.2201

JOB |

Energies

Energy Value Units
SCF Done: -1128.21627975 Eh
Zero-point correction 0.403103 Eh
Thermal correction to Energy 0.426981 Eh
Thermal correction to Enthalpy 0.427925 Eh
Thermal correction to Gibbs Free Energy 0.349592 Eh
Sum of electronic and zero-point Energies -1127.813177 Eh
Sum of electronic and thermal Energies -1127.789299 Eh
Sum of electronic and thermal Enthalpies -1127.788355 Eh
Sum of electronic and thermal Free Energies -1127.866687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4346 2.7548 0.0013 8.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9396 -138.8897 -166.1300 -3.1837 0.0229 -0.0217

Report data Creative Commons License
This HTML file Creative Commons License