GENERAL INFO

Title: 000238534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34N2
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: -738.527182068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6612 0.7082 -1.5098 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9181 -120.1745 -114.3409 1.7417 1.7446 1.2513

JOB |

Energies

Energy Value Units
SCF Done: -738.527127788 Eh
Zero-point correction 0.473233 Eh
Thermal correction to Energy 0.497794 Eh
Thermal correction to Enthalpy 0.498738 Eh
Thermal correction to Gibbs Free Energy 0.413727 Eh
Sum of electronic and zero-point Energies -738.053895 Eh
Sum of electronic and thermal Energies -738.029334 Eh
Sum of electronic and thermal Enthalpies -738.028390 Eh
Sum of electronic and thermal Free Energies -738.113400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6259 0.6841 1.5357 1.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1885 -120.0475 -114.5284 -1.9931 1.7051 -1.7628

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