GENERAL INFO

Title: 000048796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 3
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: -881.987143411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0353 -0.6349 0.5419 2.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8870 -124.8415 -121.6086 -0.6480 -3.7411 -0.7347

JOB |

Energies

Energy Value Units
SCF Done: -881.987123364 Eh
Zero-point correction 0.366642 Eh
Thermal correction to Energy 0.388240 Eh
Thermal correction to Enthalpy 0.389184 Eh
Thermal correction to Gibbs Free Energy 0.313169 Eh
Sum of electronic and zero-point Energies -881.620481 Eh
Sum of electronic and thermal Energies -881.598884 Eh
Sum of electronic and thermal Enthalpies -881.597940 Eh
Sum of electronic and thermal Free Energies -881.673954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0102 -0.5423 -0.7103 2.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5221 -125.1179 -121.4087 1.5897 -3.2689 -0.0786

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