GENERAL INFO

Title: 000060326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 38 N 4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -849.769523837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 -2.2152 -0.0153 2.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
154.9289 -103.6701 -107.1862 1.0210 8.2282 2.1073

JOB |

Energies

Energy Value Units
SCF Done: -849.769487743 Eh
Zero-point correction 0.538339 Eh
Thermal correction to Energy 0.562356 Eh
Thermal correction to Enthalpy 0.563300 Eh
Thermal correction to Gibbs Free Energy 0.484520 Eh
Sum of electronic and zero-point Energies -849.231149 Eh
Sum of electronic and thermal Energies -849.207132 Eh
Sum of electronic and thermal Enthalpies -849.206187 Eh
Sum of electronic and thermal Free Energies -849.284968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1321 1.4880 0.9002 1.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
154.7804 -102.8635 -108.0434 8.7051 -5.5157 0.9814

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