GENERAL INFO

Title: 000193913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 O 2
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: -690.256623541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3662 -0.9403 -0.7126 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0415 -86.0238 -92.6108 7.2731 5.7391 -2.8522

JOB |

Energies

Energy Value Units
SCF Done: -690.256730771 Eh
Zero-point correction 0.301660 Eh
Thermal correction to Energy 0.318387 Eh
Thermal correction to Enthalpy 0.319332 Eh
Thermal correction to Gibbs Free Energy 0.257851 Eh
Sum of electronic and zero-point Energies -689.955071 Eh
Sum of electronic and thermal Energies -689.938343 Eh
Sum of electronic and thermal Enthalpies -689.937399 Eh
Sum of electronic and thermal Free Energies -689.998880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2577 1.3891 0.4251 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1665 -85.7955 -91.8466 -6.6424 -5.1091 -3.6086

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