GENERAL INFO

Title: 000166550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -961.141446619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9761 1.8283 -0.3383 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8813 -132.1036 -138.3938 -0.5911 17.6451 5.6343

JOB |

Energies

Energy Value Units
SCF Done: -961.141400375 Eh
Zero-point correction 0.417229 Eh
Thermal correction to Energy 0.439478 Eh
Thermal correction to Enthalpy 0.440422 Eh
Thermal correction to Gibbs Free Energy 0.364450 Eh
Sum of electronic and zero-point Energies -960.724171 Eh
Sum of electronic and thermal Energies -960.701922 Eh
Sum of electronic and thermal Enthalpies -960.700978 Eh
Sum of electronic and thermal Free Energies -960.776950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9725 -1.7989 -0.4778 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4977 -131.1527 -139.5477 0.6256 -17.3514 -4.9523

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