GENERAL INFO

Title: 000179731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 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: -1044.56841870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -0.8594 2.3143 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3712 -101.7823 -103.9339 2.1288 9.4209 -0.5011

JOB |

Energies

Energy Value Units
SCF Done: -1044.56838837 Eh
Zero-point correction 0.338316 Eh
Thermal correction to Energy 0.356178 Eh
Thermal correction to Enthalpy 0.357122 Eh
Thermal correction to Gibbs Free Energy 0.290785 Eh
Sum of electronic and zero-point Energies -1044.230072 Eh
Sum of electronic and thermal Energies -1044.212210 Eh
Sum of electronic and thermal Enthalpies -1044.211266 Eh
Sum of electronic and thermal Free Energies -1044.277603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2661 -0.9267 -2.2206 2.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1707 -101.7775 -102.8121 -2.3779 7.9280 0.5041

Report data Creative Commons License
This HTML file Creative Commons License