GENERAL INFO

Title: 000250556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H33NO
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: -1062.88813416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0769 2.3463 -2.7579 4.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0472 -148.9860 -161.2609 -8.6986 7.4857 0.4556

JOB |

Energies

Energy Value Units
SCF Done: -1062.88805392 Eh
Zero-point correction 0.509779 Eh
Thermal correction to Energy 0.537542 Eh
Thermal correction to Enthalpy 0.538486 Eh
Thermal correction to Gibbs Free Energy 0.443879 Eh
Sum of electronic and zero-point Energies -1062.378275 Eh
Sum of electronic and thermal Energies -1062.350512 Eh
Sum of electronic and thermal Enthalpies -1062.349568 Eh
Sum of electronic and thermal Free Energies -1062.444175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8240 -3.0726 2.1572 4.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5762 -147.9776 -160.3090 11.4425 -6.3139 2.5569

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