GENERAL INFO

Title: 000038199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 7 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: -3752.21288792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3922 0.8907 0.0000 0.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2871 -162.1671 -161.1730 0.6569 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3752.21288890 Eh
Zero-point correction 0.093601 Eh
Thermal correction to Energy 0.111747 Eh
Thermal correction to Enthalpy 0.112692 Eh
Thermal correction to Gibbs Free Energy 0.045188 Eh
Sum of electronic and zero-point Energies -3752.119288 Eh
Sum of electronic and thermal Energies -3752.101141 Eh
Sum of electronic and thermal Enthalpies -3752.100197 Eh
Sum of electronic and thermal Free Energies -3752.167701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4032 0.8857 0.0000 0.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3344 -162.1745 -161.1728 0.6076 0.0003 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License