GENERAL INFO

Title: 000055199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34326
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: -806.519645906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8682 2.8502 -0.8520 3.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2954 -107.5619 -116.0391 8.0698 -3.6745 -1.9256

JOB |

Energies

Energy Value Units
SCF Done: -806.519654973 Eh
Zero-point correction 0.352474 Eh
Thermal correction to Energy 0.369305 Eh
Thermal correction to Enthalpy 0.370249 Eh
Thermal correction to Gibbs Free Energy 0.308362 Eh
Sum of electronic and zero-point Energies -806.167181 Eh
Sum of electronic and thermal Energies -806.150350 Eh
Sum of electronic and thermal Enthalpies -806.149406 Eh
Sum of electronic and thermal Free Energies -806.211293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9149 -2.8371 -0.7899 3.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2844 -107.3879 -116.0854 8.7270 3.7200 1.8176

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