GENERAL INFO

Title: 000226544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H33NO2
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: -1138.00345368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2673 -1.4767 1.5184 2.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6617 -146.1156 -161.2129 -2.9523 4.1850 0.6164

JOB |

Energies

Energy Value Units
SCF Done: -1138.00349049 Eh
Zero-point correction 0.519379 Eh
Thermal correction to Energy 0.544156 Eh
Thermal correction to Enthalpy 0.545100 Eh
Thermal correction to Gibbs Free Energy 0.466495 Eh
Sum of electronic and zero-point Energies -1137.484111 Eh
Sum of electronic and thermal Energies -1137.459335 Eh
Sum of electronic and thermal Enthalpies -1137.458391 Eh
Sum of electronic and thermal Free Energies -1137.536996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2409 1.5293 -1.4880 2.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2866 -146.2408 -161.2267 3.8518 -3.7684 0.8541

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