GENERAL INFO

Title: 000095112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 3 N 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: -1822.33380650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4534 0.0008 0.0029 1.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4337 -116.1253 -103.8533 -0.0010 0.0026 1.4384

JOB |

Energies

Energy Value Units
SCF Done: -1822.33380975 Eh
Zero-point correction 0.200117 Eh
Thermal correction to Energy 0.214763 Eh
Thermal correction to Enthalpy 0.215708 Eh
Thermal correction to Gibbs Free Energy 0.155180 Eh
Sum of electronic and zero-point Energies -1822.133693 Eh
Sum of electronic and thermal Energies -1822.119046 Eh
Sum of electronic and thermal Enthalpies -1822.118102 Eh
Sum of electronic and thermal Free Energies -1822.178630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4534 0.0010 0.0021 1.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9310 -116.1088 -103.8699 -0.0009 -0.0064 1.5076

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