GENERAL INFO

Title: 000162056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 N 2 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: -1116.96689265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0492 3.3732 0.3336 3.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5016 -166.8472 -155.0273 -18.8082 -3.7643 -3.8423

JOB |

Energies

Energy Value Units
SCF Done: -1116.96679154 Eh
Zero-point correction 0.505677 Eh
Thermal correction to Energy 0.532855 Eh
Thermal correction to Enthalpy 0.533799 Eh
Thermal correction to Gibbs Free Energy 0.443782 Eh
Sum of electronic and zero-point Energies -1116.461115 Eh
Sum of electronic and thermal Energies -1116.433937 Eh
Sum of electronic and thermal Enthalpies -1116.432992 Eh
Sum of electronic and thermal Free Energies -1116.523010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 3.3867 -0.1409 3.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4305 -166.8494 -154.7241 18.7159 -2.7685 3.4226

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