GENERAL INFO

Title: 000119519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -955.766639460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6737 4.1085 1.7621 4.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7820 -125.7712 -121.7742 4.1441 11.7121 -0.0888

JOB |

Energies

Energy Value Units
SCF Done: -955.766647056 Eh
Zero-point correction 0.344473 Eh
Thermal correction to Energy 0.366110 Eh
Thermal correction to Enthalpy 0.367054 Eh
Thermal correction to Gibbs Free Energy 0.292610 Eh
Sum of electronic and zero-point Energies -955.422174 Eh
Sum of electronic and thermal Energies -955.400538 Eh
Sum of electronic and thermal Enthalpies -955.399593 Eh
Sum of electronic and thermal Free Energies -955.474037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2347 3.5841 2.2252 4.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7782 -125.3470 -124.3959 -0.4861 10.0741 -2.7033

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