GENERAL INFO

Title: 000048033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1113.61103163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0052 5.5937 -2.0247 6.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0627 -161.9636 -154.7923 10.7608 -9.0964 -0.8529

JOB |

Energies

Energy Value Units
SCF Done: -1113.61096346 Eh
Zero-point correction 0.455592 Eh
Thermal correction to Energy 0.480508 Eh
Thermal correction to Enthalpy 0.481452 Eh
Thermal correction to Gibbs Free Energy 0.397344 Eh
Sum of electronic and zero-point Energies -1113.155371 Eh
Sum of electronic and thermal Energies -1113.130455 Eh
Sum of electronic and thermal Enthalpies -1113.129511 Eh
Sum of electronic and thermal Free Energies -1113.213620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 5.4681 2.0003 6.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8037 -165.5941 -155.3336 -8.2472 -8.6756 -0.6668

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