GENERAL INFO

Title: 000110648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -806.556546921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6158 -2.5255 -2.0392 3.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2921 -108.8236 -118.3841 3.6797 -3.2056 -0.8226

JOB |

Energies

Energy Value Units
SCF Done: -806.556589849 Eh
Zero-point correction 0.351516 Eh
Thermal correction to Energy 0.369084 Eh
Thermal correction to Enthalpy 0.370028 Eh
Thermal correction to Gibbs Free Energy 0.303872 Eh
Sum of electronic and zero-point Energies -806.205073 Eh
Sum of electronic and thermal Energies -806.187506 Eh
Sum of electronic and thermal Enthalpies -806.186562 Eh
Sum of electronic and thermal Free Energies -806.252718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6985 2.2441 -2.3218 3.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3324 -108.9671 -118.3301 3.5867 3.2209 -0.3803

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