GENERAL INFO

Title: 000004352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -653.381404653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0632 -0.3364 2.7080 2.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4745 -82.5366 -88.6201 -0.0907 4.7889 -0.3282

JOB |

Energies

Energy Value Units
SCF Done: -653.381405389 Eh
Zero-point correction 0.315756 Eh
Thermal correction to Energy 0.334075 Eh
Thermal correction to Enthalpy 0.335020 Eh
Thermal correction to Gibbs Free Energy 0.267571 Eh
Sum of electronic and zero-point Energies -653.065649 Eh
Sum of electronic and thermal Energies -653.047330 Eh
Sum of electronic and thermal Enthalpies -653.046386 Eh
Sum of electronic and thermal Free Energies -653.113834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 -0.2904 -2.7259 2.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2932 -82.5321 -88.6584 -0.0095 4.7597 0.5153

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