GENERAL INFO

Title: 000181850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -814.656465933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3192 -0.5691 0.5609 0.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6430 -127.5321 -124.8726 -2.6179 -3.3728 -1.6485

JOB |

Energies

Energy Value Units
SCF Done: -814.656424804 Eh
Zero-point correction 0.493225 Eh
Thermal correction to Energy 0.513892 Eh
Thermal correction to Enthalpy 0.514836 Eh
Thermal correction to Gibbs Free Energy 0.445062 Eh
Sum of electronic and zero-point Energies -814.163199 Eh
Sum of electronic and thermal Energies -814.142533 Eh
Sum of electronic and thermal Enthalpies -814.141588 Eh
Sum of electronic and thermal Free Energies -814.211363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3081 0.4596 0.6592 0.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5878 -128.0301 -124.4886 -3.1623 2.8928 1.0780

Report data Creative Commons License
This HTML file Creative Commons License