GENERAL INFO

Title: 000023048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 1
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: -1022.40635546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2961 0.5104 -1.9838 2.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1730 -145.3186 -144.4110 2.6168 0.9753 -2.5831

JOB |

Energies

Energy Value Units
SCF Done: -1022.40640823 Eh
Zero-point correction 0.465174 Eh
Thermal correction to Energy 0.487781 Eh
Thermal correction to Enthalpy 0.488725 Eh
Thermal correction to Gibbs Free Energy 0.411132 Eh
Sum of electronic and zero-point Energies -1021.941234 Eh
Sum of electronic and thermal Energies -1021.918627 Eh
Sum of electronic and thermal Enthalpies -1021.917683 Eh
Sum of electronic and thermal Free Energies -1021.995276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4184 1.4737 -1.3018 2.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0125 -142.1108 -147.3708 1.7197 2.1710 -0.8354

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