GENERAL INFO

Title: 000297023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29N3O3
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: -1320.13373568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0014 -0.5610 0.0735 5.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9825 -183.4442 -178.6287 -8.9085 -4.5522 1.7027

JOB |

Energies

Energy Value Units
SCF Done: -1320.13371780 Eh
Zero-point correction 0.489459 Eh
Thermal correction to Energy 0.516489 Eh
Thermal correction to Enthalpy 0.517433 Eh
Thermal correction to Gibbs Free Energy 0.430662 Eh
Sum of electronic and zero-point Energies -1319.644258 Eh
Sum of electronic and thermal Energies -1319.617229 Eh
Sum of electronic and thermal Enthalpies -1319.616285 Eh
Sum of electronic and thermal Free Energies -1319.703055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0146 -0.4169 0.1161 5.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6689 -183.9947 -178.6931 -7.8193 -4.5406 1.4694

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