GENERAL INFO

Title: 000156638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -753.605036415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6161 0.4143 3.4323 3.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6506 -104.1749 -108.0200 4.6388 -10.9588 -1.0158

JOB |

Energies

Energy Value Units
SCF Done: -753.605028145 Eh
Zero-point correction 0.369931 Eh
Thermal correction to Energy 0.392030 Eh
Thermal correction to Enthalpy 0.392974 Eh
Thermal correction to Gibbs Free Energy 0.314596 Eh
Sum of electronic and zero-point Energies -753.235097 Eh
Sum of electronic and thermal Energies -753.212999 Eh
Sum of electronic and thermal Enthalpies -753.212054 Eh
Sum of electronic and thermal Free Energies -753.290433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5807 -0.4179 3.4380 3.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6668 -103.8286 -108.4396 4.8742 10.4358 1.2183

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