GENERAL INFO

Title: 000262141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO
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: -1022.40897983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4423 -1.2908 0.7125 2.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4967 -151.0508 -143.7504 8.7868 5.2371 -2.8607

JOB |

Energies

Energy Value Units
SCF Done: -1022.40891435 Eh
Zero-point correction 0.465085 Eh
Thermal correction to Energy 0.487687 Eh
Thermal correction to Enthalpy 0.488631 Eh
Thermal correction to Gibbs Free Energy 0.409554 Eh
Sum of electronic and zero-point Energies -1021.943830 Eh
Sum of electronic and thermal Energies -1021.921228 Eh
Sum of electronic and thermal Enthalpies -1021.920283 Eh
Sum of electronic and thermal Free Energies -1021.999360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4648 -1.2144 -0.7948 2.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9086 -151.4655 -143.4847 -9.4291 4.2436 2.3760

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