GENERAL INFO

Title: 000151264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 4
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: -993.953629270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4948 0.4414 3.8909 3.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9240 -124.2030 -120.5314 1.5736 7.8441 -5.8042

JOB |

Energies

Energy Value Units
SCF Done: -993.953599815 Eh
Zero-point correction 0.354394 Eh
Thermal correction to Energy 0.377109 Eh
Thermal correction to Enthalpy 0.378053 Eh
Thermal correction to Gibbs Free Energy 0.296999 Eh
Sum of electronic and zero-point Energies -993.599206 Eh
Sum of electronic and thermal Energies -993.576491 Eh
Sum of electronic and thermal Enthalpies -993.575547 Eh
Sum of electronic and thermal Free Energies -993.656601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2764 0.6231 -3.8875 3.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2649 -123.9032 -120.8908 -2.4337 7.4906 3.8541

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