GENERAL INFO

Title: 000044739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -844.584717303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2165 0.8235 2.9656 3.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4831 -114.3445 -128.6208 -4.7264 10.6506 0.9071

JOB |

Energies

Energy Value Units
SCF Done: -844.584738284 Eh
Zero-point correction 0.352726 Eh
Thermal correction to Energy 0.373213 Eh
Thermal correction to Enthalpy 0.374158 Eh
Thermal correction to Gibbs Free Energy 0.302544 Eh
Sum of electronic and zero-point Energies -844.232012 Eh
Sum of electronic and thermal Energies -844.211525 Eh
Sum of electronic and thermal Enthalpies -844.210581 Eh
Sum of electronic and thermal Free Energies -844.282195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1903 0.0093 3.0794 3.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7421 -116.4440 -126.8604 -6.0891 -8.5822 -4.8178

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