GENERAL INFO

Title: 000005210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 Cl 1 N 1
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: -1177.07478672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0972 -1.0754 -0.1057 2.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8563 -126.1998 -118.1243 -0.0546 2.2120 2.0978

JOB |

Energies

Energy Value Units
SCF Done: -1177.07472743 Eh
Zero-point correction 0.388588 Eh
Thermal correction to Energy 0.409536 Eh
Thermal correction to Enthalpy 0.410480 Eh
Thermal correction to Gibbs Free Energy 0.338703 Eh
Sum of electronic and zero-point Energies -1176.686140 Eh
Sum of electronic and thermal Energies -1176.665192 Eh
Sum of electronic and thermal Enthalpies -1176.664247 Eh
Sum of electronic and thermal Free Energies -1176.736025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1000 1.0686 0.1228 2.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1261 -126.2406 -117.9105 0.5004 -1.9487 1.7266

Report data Creative Commons License
This HTML file Creative Commons License