GENERAL INFO

Title: 000048453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -764.225429247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6273 0.2526 -1.3237 1.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2777 -102.3121 -100.9623 0.6495 4.7948 1.7488

JOB |

Energies

Energy Value Units
SCF Done: -764.225411005 Eh
Zero-point correction 0.282015 Eh
Thermal correction to Energy 0.299869 Eh
Thermal correction to Enthalpy 0.300813 Eh
Thermal correction to Gibbs Free Energy 0.234847 Eh
Sum of electronic and zero-point Energies -763.943396 Eh
Sum of electronic and thermal Energies -763.925542 Eh
Sum of electronic and thermal Enthalpies -763.924598 Eh
Sum of electronic and thermal Free Energies -763.990564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 0.1876 1.3292 1.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1454 -102.1519 -101.5080 -0.7742 4.6253 -1.6600

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