GENERAL INFO

Title: 000016798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 2
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: -1096.37769160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7336 -0.4607 1.5376 2.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5710 -145.8544 -155.0102 0.2271 -2.9398 4.3578

JOB |

Energies

Energy Value Units
SCF Done: -1096.37772240 Eh
Zero-point correction 0.447291 Eh
Thermal correction to Energy 0.470393 Eh
Thermal correction to Enthalpy 0.471337 Eh
Thermal correction to Gibbs Free Energy 0.391973 Eh
Sum of electronic and zero-point Energies -1095.930431 Eh
Sum of electronic and thermal Energies -1095.907330 Eh
Sum of electronic and thermal Enthalpies -1095.906385 Eh
Sum of electronic and thermal Free Energies -1095.985750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6900 0.3515 -1.6137 2.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2456 -144.4737 -156.3262 -0.3988 3.0443 1.7249

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