GENERAL INFO

Title: 000048799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -841.518659282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6955 -0.2294 -0.0475 1.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8990 -113.5006 -112.3520 -3.0333 5.2902 -6.5243

JOB |

Energies

Energy Value Units
SCF Done: -841.518649700 Eh
Zero-point correction 0.315091 Eh
Thermal correction to Energy 0.334256 Eh
Thermal correction to Enthalpy 0.335201 Eh
Thermal correction to Gibbs Free Energy 0.266218 Eh
Sum of electronic and zero-point Energies -841.203559 Eh
Sum of electronic and thermal Energies -841.184393 Eh
Sum of electronic and thermal Enthalpies -841.183449 Eh
Sum of electronic and thermal Free Energies -841.252432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6917 0.1713 -0.1970 1.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2593 -107.4946 -118.2061 -5.2167 -3.1259 3.8132

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