GENERAL INFO

Title: 000027415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18549
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: -1038.48929347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6934 1.5226 0.0284 2.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2098 -146.9361 -149.7094 -9.1155 5.6720 -3.5890

JOB |

Energies

Energy Value Units
SCF Done: -1038.48920366 Eh
Zero-point correction 0.455735 Eh
Thermal correction to Energy 0.476427 Eh
Thermal correction to Enthalpy 0.477371 Eh
Thermal correction to Gibbs Free Energy 0.406156 Eh
Sum of electronic and zero-point Energies -1038.033469 Eh
Sum of electronic and thermal Energies -1038.012777 Eh
Sum of electronic and thermal Enthalpies -1038.011833 Eh
Sum of electronic and thermal Free Energies -1038.083048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6792 -1.5305 0.1596 2.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5415 -146.4154 -150.3746 -9.2526 -4.8000 3.2141

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