GENERAL INFO

Title: 000287739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N3O
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: -1168.62444119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6066 1.2050 1.2698 4.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7697 -153.0209 -167.5467 2.2050 0.3910 4.7120

JOB |

Energies

Energy Value Units
SCF Done: -1168.62443191 Eh
Zero-point correction 0.458805 Eh
Thermal correction to Energy 0.483408 Eh
Thermal correction to Enthalpy 0.484352 Eh
Thermal correction to Gibbs Free Energy 0.399159 Eh
Sum of electronic and zero-point Energies -1168.165627 Eh
Sum of electronic and thermal Energies -1168.141024 Eh
Sum of electronic and thermal Enthalpies -1168.140080 Eh
Sum of electronic and thermal Free Energies -1168.225273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7828 -0.8478 -1.0210 4.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2526 -150.7643 -168.8641 -2.5860 1.1551 -1.2691

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