GENERAL INFO

Title: 000021781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14099
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: -766.570760262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.8558 0.0002 3.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9053 -119.9625 -93.3520 -0.0023 -9.6056 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -766.570760886 Eh
Zero-point correction 0.326936 Eh
Thermal correction to Energy 0.346177 Eh
Thermal correction to Enthalpy 0.347121 Eh
Thermal correction to Gibbs Free Energy 0.276219 Eh
Sum of electronic and zero-point Energies -766.243825 Eh
Sum of electronic and thermal Energies -766.224584 Eh
Sum of electronic and thermal Enthalpies -766.223640 Eh
Sum of electronic and thermal Free Energies -766.294542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.8559 0.0000 3.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8187 -119.5487 -93.4386 -0.0001 -9.5580 0.0003

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