GENERAL INFO

Title: 000071049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 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: -817.054694208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.4557 0.0007 1.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9257 -131.2396 -126.1430 0.0018 4.0160 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -817.054706647 Eh
Zero-point correction 0.532593 Eh
Thermal correction to Energy 0.557942 Eh
Thermal correction to Enthalpy 0.558886 Eh
Thermal correction to Gibbs Free Energy 0.474436 Eh
Sum of electronic and zero-point Energies -816.522113 Eh
Sum of electronic and thermal Energies -816.496765 Eh
Sum of electronic and thermal Enthalpies -816.495821 Eh
Sum of electronic and thermal Free Energies -816.580270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4557 -0.0001 1.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9828 -131.1466 -126.0861 -0.0001 -4.0457 0.0002

Report data Creative Commons License
This HTML file Creative Commons License