GENERAL INFO

Title: 000093999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1121.87738764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2512 1.3458 -1.9190 3.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1135 -114.9433 -122.1112 6.2730 -7.8377 4.9160

JOB |

Energies

Energy Value Units
SCF Done: -1121.87726309 Eh
Zero-point correction 0.373983 Eh
Thermal correction to Energy 0.393531 Eh
Thermal correction to Enthalpy 0.394475 Eh
Thermal correction to Gibbs Free Energy 0.326904 Eh
Sum of electronic and zero-point Energies -1121.503280 Eh
Sum of electronic and thermal Energies -1121.483733 Eh
Sum of electronic and thermal Enthalpies -1121.482788 Eh
Sum of electronic and thermal Free Energies -1121.550359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4804 1.1838 1.7341 3.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0811 -113.8642 -120.6445 -5.7027 -7.4559 -3.8925

Report data Creative Commons License
This HTML file Creative Commons License