GENERAL INFO

Title: 000154175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 3 N 2 O 2
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: -2025.56031835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8533 0.9822 -3.2083 5.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0454 -120.7176 -122.7132 -13.5629 -15.3413 -0.9167

JOB |

Energies

Energy Value Units
SCF Done: -2025.56032218 Eh
Zero-point correction 0.178505 Eh
Thermal correction to Energy 0.195827 Eh
Thermal correction to Enthalpy 0.196771 Eh
Thermal correction to Gibbs Free Energy 0.129654 Eh
Sum of electronic and zero-point Energies -2025.381817 Eh
Sum of electronic and thermal Energies -2025.364495 Eh
Sum of electronic and thermal Enthalpies -2025.363551 Eh
Sum of electronic and thermal Free Energies -2025.430668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7621 -1.4951 -3.1466 5.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8569 -120.6260 -121.6915 -9.7838 19.7592 1.0622

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