GENERAL INFO

Title: 000218365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N3
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: -1093.52426821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4964 0.3055 0.0327 2.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9870 -149.4879 -153.4047 -0.8702 -0.0084 5.4624

JOB |

Energies

Energy Value Units
SCF Done: -1093.52431012 Eh
Zero-point correction 0.453587 Eh
Thermal correction to Energy 0.477585 Eh
Thermal correction to Enthalpy 0.478529 Eh
Thermal correction to Gibbs Free Energy 0.398956 Eh
Sum of electronic and zero-point Energies -1093.070723 Eh
Sum of electronic and thermal Energies -1093.046725 Eh
Sum of electronic and thermal Enthalpies -1093.045781 Eh
Sum of electronic and thermal Free Energies -1093.125354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4740 -0.4421 0.0922 2.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1802 -146.8320 -156.2657 2.4747 -0.3251 3.2862

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