GENERAL INFO

Title: 000211548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O2
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: -1205.71982684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2014 -2.3552 -1.4257 4.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1904 -146.8889 -168.6825 -2.8200 -0.0362 3.7012

JOB |

Energies

Energy Value Units
SCF Done: -1205.71975263 Eh
Zero-point correction 0.452068 Eh
Thermal correction to Energy 0.479487 Eh
Thermal correction to Enthalpy 0.480431 Eh
Thermal correction to Gibbs Free Energy 0.389102 Eh
Sum of electronic and zero-point Energies -1205.267685 Eh
Sum of electronic and thermal Energies -1205.240265 Eh
Sum of electronic and thermal Enthalpies -1205.239321 Eh
Sum of electronic and thermal Free Energies -1205.330650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8635 -0.8135 1.4973 4.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5513 -146.9094 -169.1398 -0.4011 -2.4623 -1.9426

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