GENERAL INFO

Title: 000118402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 Cl 1 O 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: -1241.04522852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9244 -1.0820 -0.2312 4.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8259 -139.2526 -132.0664 9.1068 0.8779 -0.7653

JOB |

Energies

Energy Value Units
SCF Done: -1241.04522438 Eh
Zero-point correction 0.492007 Eh
Thermal correction to Energy 0.518076 Eh
Thermal correction to Enthalpy 0.519020 Eh
Thermal correction to Gibbs Free Energy 0.430553 Eh
Sum of electronic and zero-point Energies -1240.553217 Eh
Sum of electronic and thermal Energies -1240.527148 Eh
Sum of electronic and thermal Enthalpies -1240.526204 Eh
Sum of electronic and thermal Free Energies -1240.614672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9061 1.1373 -0.2694 4.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1271 -139.6975 -132.1220 10.0284 -1.0202 1.0433

Report data Creative Commons License
This HTML file Creative Commons License