GENERAL INFO

Title: 000145191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -619.558153938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2147 0.0733 0.0936 0.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6277 -95.2950 -93.2751 0.5609 -0.0801 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -619.558194624 Eh
Zero-point correction 0.375376 Eh
Thermal correction to Energy 0.390200 Eh
Thermal correction to Enthalpy 0.391144 Eh
Thermal correction to Gibbs Free Energy 0.335589 Eh
Sum of electronic and zero-point Energies -619.182819 Eh
Sum of electronic and thermal Energies -619.167995 Eh
Sum of electronic and thermal Enthalpies -619.167051 Eh
Sum of electronic and thermal Free Energies -619.222605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1696 -0.1496 0.0971 0.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3090 -94.6079 -93.2760 0.9951 0.0115 0.0958

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