GENERAL INFO

Title: 000048097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30724
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: -1190.85886096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8454 -1.6868 -0.3490 5.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3306 -165.1847 -160.1454 -5.4588 0.1880 -9.1427

JOB |

Energies

Energy Value Units
SCF Done: -1190.85875699 Eh
Zero-point correction 0.486146 Eh
Thermal correction to Energy 0.514016 Eh
Thermal correction to Enthalpy 0.514960 Eh
Thermal correction to Gibbs Free Energy 0.424169 Eh
Sum of electronic and zero-point Energies -1190.372611 Eh
Sum of electronic and thermal Energies -1190.344741 Eh
Sum of electronic and thermal Enthalpies -1190.343797 Eh
Sum of electronic and thermal Free Energies -1190.434588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9468 -1.3493 0.3982 5.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9037 -166.1809 -158.2752 3.6946 -0.3969 8.5187

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