GENERAL INFO

Title: 000221827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl3NO
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: -2009.28431123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0611 -3.0962 0.2323 3.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4730 -125.7029 -127.1077 9.7255 -1.5170 -3.3304

JOB |

Energies

Energy Value Units
SCF Done: -2009.28435211 Eh
Zero-point correction 0.175841 Eh
Thermal correction to Energy 0.191807 Eh
Thermal correction to Enthalpy 0.192752 Eh
Thermal correction to Gibbs Free Energy 0.129624 Eh
Sum of electronic and zero-point Energies -2009.108511 Eh
Sum of electronic and thermal Energies -2009.092545 Eh
Sum of electronic and thermal Enthalpies -2009.091600 Eh
Sum of electronic and thermal Free Energies -2009.154728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2612 3.0928 -0.0963 3.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7473 -124.1540 -127.7870 9.8415 0.2962 3.1640

Report data Creative Commons License
This HTML file Creative Commons License