GENERAL INFO

Title: 000163404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 36 N 6
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: -882.311768047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 1.0387 -0.0003 1.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6961 -118.9626 -129.2119 0.0060 22.7289 0.0208

JOB |

Energies

Energy Value Units
SCF Done: -882.311742069 Eh
Zero-point correction 0.507643 Eh
Thermal correction to Energy 0.535560 Eh
Thermal correction to Enthalpy 0.536504 Eh
Thermal correction to Gibbs Free Energy 0.443553 Eh
Sum of electronic and zero-point Energies -881.804099 Eh
Sum of electronic and thermal Energies -881.776182 Eh
Sum of electronic and thermal Enthalpies -881.775238 Eh
Sum of electronic and thermal Free Energies -881.868189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.0387 0.0000 1.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1344 -118.9728 -129.7746 0.0018 22.6292 0.0021

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