GENERAL INFO

Title: 000045789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -751.834571117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1599 -0.3099 0.5774 10.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2255 -82.9613 -97.7695 -8.1032 4.9454 -2.7793

JOB |

Energies

Energy Value Units
SCF Done: -751.834560735 Eh
Zero-point correction 0.359041 Eh
Thermal correction to Energy 0.378493 Eh
Thermal correction to Enthalpy 0.379437 Eh
Thermal correction to Gibbs Free Energy 0.311317 Eh
Sum of electronic and zero-point Energies -751.475519 Eh
Sum of electronic and thermal Energies -751.456068 Eh
Sum of electronic and thermal Enthalpies -751.455124 Eh
Sum of electronic and thermal Free Energies -751.523244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4722 0.4527 0.9022 9.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5067 -82.1282 -98.0079 -9.2266 -3.7395 1.4943

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