GENERAL INFO

Title: 000030635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1136.81057158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6305 1.1746 -1.3491 2.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0467 -159.5656 -153.9114 0.3079 -0.7271 2.6453

JOB |

Energies

Energy Value Units
SCF Done: -1136.81051574 Eh
Zero-point correction 0.493835 Eh
Thermal correction to Energy 0.520155 Eh
Thermal correction to Enthalpy 0.521099 Eh
Thermal correction to Gibbs Free Energy 0.431308 Eh
Sum of electronic and zero-point Energies -1136.316680 Eh
Sum of electronic and thermal Energies -1136.290361 Eh
Sum of electronic and thermal Enthalpies -1136.289417 Eh
Sum of electronic and thermal Free Energies -1136.379208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6082 -0.3137 1.7810 2.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9281 -152.8692 -160.3512 0.7565 -0.4183 -1.6291

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