GENERAL INFO

Title: 000106927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 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: -504.246981552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1124 -0.3010 0.3242 0.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5001 -79.2389 -76.3713 6.2451 -1.5108 2.8855

JOB |

Energies

Energy Value Units
SCF Done: -504.246888574 Eh
Zero-point correction 0.329617 Eh
Thermal correction to Energy 0.345653 Eh
Thermal correction to Enthalpy 0.346597 Eh
Thermal correction to Gibbs Free Energy 0.285594 Eh
Sum of electronic and zero-point Energies -503.917271 Eh
Sum of electronic and thermal Energies -503.901236 Eh
Sum of electronic and thermal Enthalpies -503.900292 Eh
Sum of electronic and thermal Free Energies -503.961295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1133 -0.2743 -0.3468 0.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5243 -78.7018 -76.8667 -6.0921 -2.0255 -3.0983

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