GENERAL INFO

Title: 000202056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1063.24653811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8288 1.9990 -1.5223 10.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6117 -131.4183 -137.5278 -17.0128 0.8606 3.0506

JOB |

Energies

Energy Value Units
SCF Done: -1063.24639810 Eh
Zero-point correction 0.528085 Eh
Thermal correction to Energy 0.553727 Eh
Thermal correction to Enthalpy 0.554671 Eh
Thermal correction to Gibbs Free Energy 0.471498 Eh
Sum of electronic and zero-point Energies -1062.718313 Eh
Sum of electronic and thermal Energies -1062.692671 Eh
Sum of electronic and thermal Enthalpies -1062.691727 Eh
Sum of electronic and thermal Free Energies -1062.774900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2896 -1.2938 -2.1101 8.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8414 -138.9903 -137.5776 -1.7164 1.3467 2.9449

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