GENERAL INFO

Title: 000214745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O2
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: -1150.46622031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7183 0.9473 -2.5005 3.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9288 -149.6523 -164.3030 1.7361 -2.8520 0.8099

JOB |

Energies

Energy Value Units
SCF Done: -1150.46615661 Eh
Zero-point correction 0.441957 Eh
Thermal correction to Energy 0.464017 Eh
Thermal correction to Enthalpy 0.464961 Eh
Thermal correction to Gibbs Free Energy 0.389685 Eh
Sum of electronic and zero-point Energies -1150.024200 Eh
Sum of electronic and thermal Energies -1150.002139 Eh
Sum of electronic and thermal Enthalpies -1150.001195 Eh
Sum of electronic and thermal Free Energies -1150.076472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1286 -1.3186 -1.7350 3.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4676 -150.9184 -160.6452 4.4483 3.9319 -4.7916

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