GENERAL INFO

Title: 000035576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 3 N 3 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: -1968.77244833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6148 0.7658 0.0728 2.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1314 -118.2412 -113.2128 -12.0799 -0.1825 0.2638

JOB |

Energies

Energy Value Units
SCF Done: -1968.77260055 Eh
Zero-point correction 0.203298 Eh
Thermal correction to Energy 0.219623 Eh
Thermal correction to Enthalpy 0.220568 Eh
Thermal correction to Gibbs Free Energy 0.157551 Eh
Sum of electronic and zero-point Energies -1968.569302 Eh
Sum of electronic and thermal Energies -1968.552977 Eh
Sum of electronic and thermal Enthalpies -1968.552033 Eh
Sum of electronic and thermal Free Energies -1968.615050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6895 0.4350 -0.0752 2.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7341 -114.8217 -113.2116 11.3448 -0.1296 -0.3033

Report data Creative Commons License
This HTML file Creative Commons License