GENERAL INFO

Title: 000072137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -918.793274344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7020 2.1017 -2.3737 3.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2858 -107.0888 -123.3274 -0.4274 -4.0850 -1.7555

JOB |

Energies

Energy Value Units
SCF Done: -918.793239321 Eh
Zero-point correction 0.347604 Eh
Thermal correction to Energy 0.368798 Eh
Thermal correction to Enthalpy 0.369743 Eh
Thermal correction to Gibbs Free Energy 0.296694 Eh
Sum of electronic and zero-point Energies -918.445635 Eh
Sum of electronic and thermal Energies -918.424441 Eh
Sum of electronic and thermal Enthalpies -918.423497 Eh
Sum of electronic and thermal Free Energies -918.496545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2697 2.3896 -1.4438 3.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2212 -108.1190 -122.4511 1.3710 -4.4721 3.6370

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