GENERAL INFO

Title: 000008277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -961.552848742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6335 2.3721 -1.8675 9.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5743 -110.4956 -122.6104 3.7976 -11.1908 -5.1856

JOB |

Energies

Energy Value Units
SCF Done: -961.552871596 Eh
Zero-point correction 0.430816 Eh
Thermal correction to Energy 0.453748 Eh
Thermal correction to Enthalpy 0.454693 Eh
Thermal correction to Gibbs Free Energy 0.378491 Eh
Sum of electronic and zero-point Energies -961.122055 Eh
Sum of electronic and thermal Energies -961.099123 Eh
Sum of electronic and thermal Enthalpies -961.098179 Eh
Sum of electronic and thermal Free Energies -961.174380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3093 -2.8065 -1.7031 8.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7123 -108.6687 -123.3484 9.0431 9.8175 5.4166

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