GENERAL INFO

Title: 000045958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.727441912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0499 2.1973 -1.2702 13.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.4635 -81.5577 -79.7871 -4.3401 0.7789 1.9044

JOB |

Energies

Energy Value Units
SCF Done: -653.727444109 Eh
Zero-point correction 0.330173 Eh
Thermal correction to Energy 0.348320 Eh
Thermal correction to Enthalpy 0.349265 Eh
Thermal correction to Gibbs Free Energy 0.282458 Eh
Sum of electronic and zero-point Energies -653.397271 Eh
Sum of electronic and thermal Energies -653.379124 Eh
Sum of electronic and thermal Enthalpies -653.378180 Eh
Sum of electronic and thermal Free Energies -653.444986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7842 2.2526 -1.3323 13.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.7265 -81.6543 -79.7718 -4.1192 0.1584 1.9454

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