GENERAL INFO

Title: 000213639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124819
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: -1245.02307958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6948 1.7293 -5.8029 7.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5292 -167.0538 -167.2365 25.4205 -6.4280 0.3522

JOB |

Energies

Energy Value Units
SCF Done: -1245.02302222 Eh
Zero-point correction 0.483890 Eh
Thermal correction to Energy 0.511313 Eh
Thermal correction to Enthalpy 0.512258 Eh
Thermal correction to Gibbs Free Energy 0.421379 Eh
Sum of electronic and zero-point Energies -1244.539132 Eh
Sum of electronic and thermal Energies -1244.511709 Eh
Sum of electronic and thermal Enthalpies -1244.510765 Eh
Sum of electronic and thermal Free Energies -1244.601644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5497 2.0906 5.7741 7.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8735 -169.1994 -167.7801 -24.8318 -5.3955 -0.6464

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