GENERAL INFO

Title: 000286046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29N3O2
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: -1244.99443404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1094 -5.9337 0.7682 6.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6389 -160.0549 -178.5125 -33.2306 7.5210 -4.1759

JOB |

Energies

Energy Value Units
SCF Done: -1244.99431716 Eh
Zero-point correction 0.484727 Eh
Thermal correction to Energy 0.510789 Eh
Thermal correction to Enthalpy 0.511734 Eh
Thermal correction to Gibbs Free Energy 0.426283 Eh
Sum of electronic and zero-point Energies -1244.509590 Eh
Sum of electronic and thermal Energies -1244.483528 Eh
Sum of electronic and thermal Enthalpies -1244.482584 Eh
Sum of electronic and thermal Free Energies -1244.568034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0359 -6.0072 0.1384 6.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6682 -160.1748 -179.3582 34.6672 2.1897 1.2971

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