GENERAL INFO

Title: 000056516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -766.573650071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 3.8888 -0.0068 3.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7744 -118.0449 -92.6090 -0.0271 -9.3167 0.0483

JOB |

Energies

Energy Value Units
SCF Done: -766.573652212 Eh
Zero-point correction 0.325996 Eh
Thermal correction to Energy 0.345166 Eh
Thermal correction to Enthalpy 0.346110 Eh
Thermal correction to Gibbs Free Energy 0.276467 Eh
Sum of electronic and zero-point Energies -766.247656 Eh
Sum of electronic and thermal Energies -766.228486 Eh
Sum of electronic and thermal Enthalpies -766.227542 Eh
Sum of electronic and thermal Free Energies -766.297186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.8889 -0.0004 3.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7148 -117.5894 -92.6685 0.0003 9.2980 -0.0035

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