GENERAL INFO

Title: 000209225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123023
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: -1128.23026434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6868 -1.7528 -2.5206 3.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5635 -148.6249 -159.3070 3.9881 7.2207 -11.1616

JOB |

Energies

Energy Value Units
SCF Done: -1128.23028827 Eh
Zero-point correction 0.407143 Eh
Thermal correction to Energy 0.430418 Eh
Thermal correction to Enthalpy 0.431363 Eh
Thermal correction to Gibbs Free Energy 0.351523 Eh
Sum of electronic and zero-point Energies -1127.823145 Eh
Sum of electronic and thermal Energies -1127.799870 Eh
Sum of electronic and thermal Enthalpies -1127.798926 Eh
Sum of electronic and thermal Free Energies -1127.878765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7041 1.8411 2.4518 3.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7247 -149.3535 -158.3946 -4.4176 -7.1136 -11.4308

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