GENERAL INFO

Title: 000049318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29827
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: -841.518330876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2701 1.2822 -0.1375 1.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6606 -112.0581 -116.0088 6.6725 -1.2534 -0.8275

JOB |

Energies

Energy Value Units
SCF Done: -841.518280250 Eh
Zero-point correction 0.315477 Eh
Thermal correction to Energy 0.335153 Eh
Thermal correction to Enthalpy 0.336097 Eh
Thermal correction to Gibbs Free Energy 0.265917 Eh
Sum of electronic and zero-point Energies -841.202804 Eh
Sum of electronic and thermal Energies -841.183128 Eh
Sum of electronic and thermal Enthalpies -841.182183 Eh
Sum of electronic and thermal Free Energies -841.252363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3008 1.2794 0.0933 1.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2757 -112.3340 -116.0843 -6.7871 -0.9902 0.5972

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