GENERAL INFO

Title: 000187685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl3O
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: -1801.74126024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9271 0.0503 0.7121 1.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8612 -99.4733 -95.6772 11.8964 2.8593 -1.9002

JOB |

Energies

Energy Value Units
SCF Done: -1801.74122848 Eh
Zero-point correction 0.133850 Eh
Thermal correction to Energy 0.147233 Eh
Thermal correction to Enthalpy 0.148177 Eh
Thermal correction to Gibbs Free Energy 0.090714 Eh
Sum of electronic and zero-point Energies -1801.607379 Eh
Sum of electronic and thermal Energies -1801.593996 Eh
Sum of electronic and thermal Enthalpies -1801.593052 Eh
Sum of electronic and thermal Free Energies -1801.650515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9684 0.4131 -0.5104 1.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4776 -96.4768 -95.0828 -10.9709 0.8406 2.6789

Report data Creative Commons License
This HTML file Creative Commons License