GENERAL INFO

Title: 000202914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1021.22262362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0238 0.7865 -0.8992 1.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2337 -140.6825 -144.1396 -0.1073 6.3841 3.3814

JOB |

Energies

Energy Value Units
SCF Done: -1021.22256137 Eh
Zero-point correction 0.444420 Eh
Thermal correction to Energy 0.465525 Eh
Thermal correction to Enthalpy 0.466469 Eh
Thermal correction to Gibbs Free Energy 0.392665 Eh
Sum of electronic and zero-point Energies -1020.778141 Eh
Sum of electronic and thermal Energies -1020.757036 Eh
Sum of electronic and thermal Enthalpies -1020.756092 Eh
Sum of electronic and thermal Free Energies -1020.829896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1770 -0.9562 0.4206 1.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5346 -143.3135 -140.4520 3.1643 -6.0195 2.5044

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