GENERAL INFO

Title: 000231256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl3N3
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: -1967.35508595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6136 -1.5916 -0.1232 3.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7780 -117.8904 -116.8534 1.8015 -2.2947 -4.1542

JOB |

Energies

Energy Value Units
SCF Done: -1967.35504369 Eh
Zero-point correction 0.168903 Eh
Thermal correction to Energy 0.184643 Eh
Thermal correction to Enthalpy 0.185587 Eh
Thermal correction to Gibbs Free Energy 0.123242 Eh
Sum of electronic and zero-point Energies -1967.186141 Eh
Sum of electronic and thermal Energies -1967.170400 Eh
Sum of electronic and thermal Enthalpies -1967.169456 Eh
Sum of electronic and thermal Free Energies -1967.231802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6253 -1.5563 0.1995 3.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8596 -116.7046 -117.6210 -3.3724 -1.8995 4.1525

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