GENERAL INFO

Title: 000111445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94305
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: -619.605436165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6368 -0.0001 0.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6387 -94.3954 -94.6658 -0.0001 -0.5464 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -619.605436693 Eh
Zero-point correction 0.373008 Eh
Thermal correction to Energy 0.389070 Eh
Thermal correction to Enthalpy 0.390015 Eh
Thermal correction to Gibbs Free Energy 0.329360 Eh
Sum of electronic and zero-point Energies -619.232429 Eh
Sum of electronic and thermal Energies -619.216366 Eh
Sum of electronic and thermal Enthalpies -619.215422 Eh
Sum of electronic and thermal Free Energies -619.276076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6368 0.0000 0.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6336 -94.4234 -94.6709 0.0000 -0.5415 0.0001

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