GENERAL INFO

Title: 000025957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 3 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: -1246.19194284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8872 -6.8256 1.1231 7.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1563 -183.4779 -170.8398 25.1715 9.6285 -3.0835

JOB |

Energies

Energy Value Units
SCF Done: -1246.19190350 Eh
Zero-point correction 0.501271 Eh
Thermal correction to Energy 0.530428 Eh
Thermal correction to Enthalpy 0.531372 Eh
Thermal correction to Gibbs Free Energy 0.436760 Eh
Sum of electronic and zero-point Energies -1245.690632 Eh
Sum of electronic and thermal Energies -1245.661475 Eh
Sum of electronic and thermal Enthalpies -1245.660531 Eh
Sum of electronic and thermal Free Energies -1245.755144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4508 -6.6707 -0.9512 7.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5279 -179.7512 -171.4353 -25.9103 10.2179 2.8891

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