GENERAL INFO

Title: 000143301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -840.562733803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5732 0.4105 1.6217 4.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3893 -100.6179 -113.8178 -1.6834 12.8446 2.4226

JOB |

Energies

Energy Value Units
SCF Done: -840.562688424 Eh
Zero-point correction 0.306289 Eh
Thermal correction to Energy 0.327211 Eh
Thermal correction to Enthalpy 0.328155 Eh
Thermal correction to Gibbs Free Energy 0.254458 Eh
Sum of electronic and zero-point Energies -840.256399 Eh
Sum of electronic and thermal Energies -840.235477 Eh
Sum of electronic and thermal Enthalpies -840.234533 Eh
Sum of electronic and thermal Free Energies -840.308230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5459 0.2473 1.7295 4.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0161 -101.3651 -113.0445 -2.5459 11.5413 3.6345

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