GENERAL INFO

Title: 000101071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 3 N 1 O 4
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: -2159.79874076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1522 -1.4565 2.9314 3.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8563 -127.0221 -123.8017 4.2177 -2.4287 6.8040

JOB |

Energies

Energy Value Units
SCF Done: -2159.79868044 Eh
Zero-point correction 0.197528 Eh
Thermal correction to Energy 0.216804 Eh
Thermal correction to Enthalpy 0.217748 Eh
Thermal correction to Gibbs Free Energy 0.144208 Eh
Sum of electronic and zero-point Energies -2159.601153 Eh
Sum of electronic and thermal Energies -2159.581876 Eh
Sum of electronic and thermal Enthalpies -2159.580932 Eh
Sum of electronic and thermal Free Energies -2159.654473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4976 -0.2069 3.0116 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2444 -121.7607 -129.3592 2.9099 -7.7136 5.9473

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