GENERAL INFO

Title: 000189371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113981
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: -806.536427644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4378 2.7669 -4.4123 5.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8950 -119.0734 -119.6046 -7.6842 6.5209 5.4717

JOB |

Energies

Energy Value Units
SCF Done: -806.536388145 Eh
Zero-point correction 0.346396 Eh
Thermal correction to Energy 0.365895 Eh
Thermal correction to Enthalpy 0.366839 Eh
Thermal correction to Gibbs Free Energy 0.297724 Eh
Sum of electronic and zero-point Energies -806.189992 Eh
Sum of electronic and thermal Energies -806.170493 Eh
Sum of electronic and thermal Enthalpies -806.169549 Eh
Sum of electronic and thermal Free Energies -806.238665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9568 -5.0668 1.8882 5.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5302 -128.4449 -113.3249 7.0516 -2.2708 1.1673

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