GENERAL INFO

Title: 000206449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N3O
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: -1168.65632364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6250 -4.7277 1.6083 5.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1903 -162.7907 -163.4722 9.9149 -4.0794 -2.2123

JOB |

Energies

Energy Value Units
SCF Done: -1168.65630423 Eh
Zero-point correction 0.457349 Eh
Thermal correction to Energy 0.482208 Eh
Thermal correction to Enthalpy 0.483152 Eh
Thermal correction to Gibbs Free Energy 0.399948 Eh
Sum of electronic and zero-point Energies -1168.198955 Eh
Sum of electronic and thermal Energies -1168.174096 Eh
Sum of electronic and thermal Enthalpies -1168.173152 Eh
Sum of electronic and thermal Free Energies -1168.256356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4860 4.7956 -1.4462 5.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9390 -161.7600 -163.8576 -9.1219 3.3567 -1.9895

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