GENERAL INFO

Title: 000263136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO
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: -1059.26482946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8526 -1.8676 -1.2865 2.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6661 -141.2370 -151.7227 -0.1287 3.8316 -0.7428

JOB |

Energies

Energy Value Units
SCF Done: -1059.26488400 Eh
Zero-point correction 0.443466 Eh
Thermal correction to Energy 0.468049 Eh
Thermal correction to Enthalpy 0.468993 Eh
Thermal correction to Gibbs Free Energy 0.388755 Eh
Sum of electronic and zero-point Energies -1058.821418 Eh
Sum of electronic and thermal Energies -1058.796835 Eh
Sum of electronic and thermal Enthalpies -1058.795891 Eh
Sum of electronic and thermal Free Energies -1058.876129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7336 -1.8569 1.3728 2.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3910 -141.5373 -151.8737 0.8991 3.9080 0.0439

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