GENERAL INFO

Title: 000173755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 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: -1190.90688063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1479 -5.6855 0.0187 6.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0458 -181.0977 -152.3339 16.7527 0.9043 0.1307

JOB |

Energies

Energy Value Units
SCF Done: -1190.90690026 Eh
Zero-point correction 0.486714 Eh
Thermal correction to Energy 0.514223 Eh
Thermal correction to Enthalpy 0.515167 Eh
Thermal correction to Gibbs Free Energy 0.425325 Eh
Sum of electronic and zero-point Energies -1190.420187 Eh
Sum of electronic and thermal Energies -1190.392678 Eh
Sum of electronic and thermal Enthalpies -1190.391733 Eh
Sum of electronic and thermal Free Energies -1190.481575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 5.5695 1.3859 6.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9939 -178.2348 -154.0479 -16.5450 -5.1674 -6.6388

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