GENERAL INFO

Title: 000151023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 O 5
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: -915.695563897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5068 0.5417 4.2777 4.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2348 -97.3417 -109.1695 2.9281 -5.5408 -0.7463

JOB |

Energies

Energy Value Units
SCF Done: -915.695533558 Eh
Zero-point correction 0.311588 Eh
Thermal correction to Energy 0.331989 Eh
Thermal correction to Enthalpy 0.332933 Eh
Thermal correction to Gibbs Free Energy 0.259429 Eh
Sum of electronic and zero-point Energies -915.383946 Eh
Sum of electronic and thermal Energies -915.363545 Eh
Sum of electronic and thermal Enthalpies -915.362600 Eh
Sum of electronic and thermal Free Energies -915.436104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4907 -1.1118 -4.1718 4.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2398 -97.6044 -109.4792 -2.2066 5.7100 -2.0398

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