GENERAL INFO

Title: 000037640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1038.47185945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0638 1.7457 2.3794 3.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0688 -143.6320 -151.8915 0.6978 2.4554 -0.6116

JOB |

Energies

Energy Value Units
SCF Done: -1038.47184747 Eh
Zero-point correction 0.448853 Eh
Thermal correction to Energy 0.473984 Eh
Thermal correction to Enthalpy 0.474928 Eh
Thermal correction to Gibbs Free Energy 0.389607 Eh
Sum of electronic and zero-point Energies -1038.022994 Eh
Sum of electronic and thermal Energies -1037.997864 Eh
Sum of electronic and thermal Enthalpies -1037.996919 Eh
Sum of electronic and thermal Free Energies -1038.082241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8632 2.0071 -2.2511 3.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6838 -143.7090 -151.6581 -0.9445 2.3855 1.1361

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