GENERAL INFO

Title: 000144861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -733.746552941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0052 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5067 -111.5880 -108.3603 0.6666 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -733.746552833 Eh
Zero-point correction 0.393263 Eh
Thermal correction to Energy 0.409872 Eh
Thermal correction to Enthalpy 0.410816 Eh
Thermal correction to Gibbs Free Energy 0.346556 Eh
Sum of electronic and zero-point Energies -733.353290 Eh
Sum of electronic and thermal Energies -733.336681 Eh
Sum of electronic and thermal Enthalpies -733.335736 Eh
Sum of electronic and thermal Free Energies -733.399997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0052 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5022 -111.5925 -108.3604 0.6341 0.0002 0.0002

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