GENERAL INFO

Title: 000047695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 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: -861.828321947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5284 5.8692 -1.3031 6.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5571 -114.2625 -121.5156 -5.9650 0.5149 -1.1099

JOB |

Energies

Energy Value Units
SCF Done: -861.828315100 Eh
Zero-point correction 0.369007 Eh
Thermal correction to Energy 0.386554 Eh
Thermal correction to Enthalpy 0.387498 Eh
Thermal correction to Gibbs Free Energy 0.322520 Eh
Sum of electronic and zero-point Energies -861.459308 Eh
Sum of electronic and thermal Energies -861.441761 Eh
Sum of electronic and thermal Enthalpies -861.440817 Eh
Sum of electronic and thermal Free Energies -861.505795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4229 5.9753 -0.7361 6.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4973 -115.2292 -121.4757 6.9024 -1.5036 -1.1521

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