GENERAL INFO

Title: 000297020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189325
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: -1320.12488542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2319 -2.4915 0.9284 5.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6766 -178.9587 -179.0802 16.8146 -1.6195 -1.5414

JOB |

Energies

Energy Value Units
SCF Done: -1320.12488104 Eh
Zero-point correction 0.489009 Eh
Thermal correction to Energy 0.516353 Eh
Thermal correction to Enthalpy 0.517297 Eh
Thermal correction to Gibbs Free Energy 0.428822 Eh
Sum of electronic and zero-point Energies -1319.635872 Eh
Sum of electronic and thermal Energies -1319.608529 Eh
Sum of electronic and thermal Enthalpies -1319.607584 Eh
Sum of electronic and thermal Free Energies -1319.696059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1634 2.6636 0.8275 5.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1035 -179.4524 -179.1678 16.3990 0.4564 1.5676

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