GENERAL INFO

Title: 000017485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 O 3
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: -1280.92661118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 2.1045 1.5662 2.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4271 -174.4878 -171.5059 2.4004 -8.6116 -4.8392

JOB |

Energies

Energy Value Units
SCF Done: -1280.92661108 Eh
Zero-point correction 0.455618 Eh
Thermal correction to Energy 0.484313 Eh
Thermal correction to Enthalpy 0.485257 Eh
Thermal correction to Gibbs Free Energy 0.393422 Eh
Sum of electronic and zero-point Energies -1280.470993 Eh
Sum of electronic and thermal Energies -1280.442298 Eh
Sum of electronic and thermal Enthalpies -1280.441354 Eh
Sum of electronic and thermal Free Energies -1280.533189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0706 0.7252 2.5202 2.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6568 -163.8757 -176.1290 11.7771 -5.3759 -4.4193

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