GENERAL INFO

Title: 000213643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29N3O
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: -1169.88270639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7255 2.3358 0.2195 4.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8596 -162.7380 -163.4047 29.7123 -13.7629 -1.4533

JOB |

Energies

Energy Value Units
SCF Done: -1169.88271774 Eh
Zero-point correction 0.479324 Eh
Thermal correction to Energy 0.505078 Eh
Thermal correction to Enthalpy 0.506022 Eh
Thermal correction to Gibbs Free Energy 0.419332 Eh
Sum of electronic and zero-point Energies -1169.403394 Eh
Sum of electronic and thermal Energies -1169.377640 Eh
Sum of electronic and thermal Enthalpies -1169.376696 Eh
Sum of electronic and thermal Free Energies -1169.463386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6532 2.4481 -0.2094 4.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9890 -164.3031 -163.5205 -29.1190 -13.5793 1.0050

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