GENERAL INFO

Title: 000192782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1035.12846191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4850 0.0653 -1.4119 1.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5709 -142.3233 -142.6451 0.1246 -0.8757 -5.5176

JOB |

Energies

Energy Value Units
SCF Done: -1035.12847111 Eh
Zero-point correction 0.397771 Eh
Thermal correction to Energy 0.420965 Eh
Thermal correction to Enthalpy 0.421909 Eh
Thermal correction to Gibbs Free Energy 0.343035 Eh
Sum of electronic and zero-point Energies -1034.730700 Eh
Sum of electronic and thermal Energies -1034.707506 Eh
Sum of electronic and thermal Enthalpies -1034.706562 Eh
Sum of electronic and thermal Free Energies -1034.785436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5290 1.0628 0.9082 1.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8219 -136.7407 -147.8462 0.3360 -0.3215 -0.4544

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