GENERAL INFO

Title: 000043095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29495
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: -806.552128875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 4.2546 1.3759 4.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5451 -108.3479 -116.0973 0.5981 -0.8878 1.0758

JOB |

Energies

Energy Value Units
SCF Done: -806.552040149 Eh
Zero-point correction 0.350799 Eh
Thermal correction to Energy 0.368161 Eh
Thermal correction to Enthalpy 0.369105 Eh
Thermal correction to Gibbs Free Energy 0.305263 Eh
Sum of electronic and zero-point Energies -806.201241 Eh
Sum of electronic and thermal Energies -806.183879 Eh
Sum of electronic and thermal Enthalpies -806.182935 Eh
Sum of electronic and thermal Free Energies -806.246777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7623 4.1839 1.5329 4.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2997 -108.7993 -116.3034 0.9324 -0.4361 0.9596

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