GENERAL INFO

Title: 000084868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 3 N 1 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: -2048.50305838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3445 6.1119 0.7594 7.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3604 -140.9511 -130.8272 -4.8359 3.0670 -3.7984

JOB |

Energies

Energy Value Units
SCF Done: -2048.50312159 Eh
Zero-point correction 0.202519 Eh
Thermal correction to Energy 0.220028 Eh
Thermal correction to Enthalpy 0.220973 Eh
Thermal correction to Gibbs Free Energy 0.154189 Eh
Sum of electronic and zero-point Energies -2048.300603 Eh
Sum of electronic and thermal Energies -2048.283093 Eh
Sum of electronic and thermal Enthalpies -2048.282149 Eh
Sum of electronic and thermal Free Energies -2048.348932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2244 -6.9571 0.8213 7.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7272 -129.3741 -131.0225 -12.6067 -0.1918 3.1196

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