GENERAL INFO

Title: 000077521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 2 N 1 O 3
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: -1622.83430256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7951 2.6073 0.0355 3.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8766 -117.2076 -111.2152 -6.8962 -0.0798 -0.0702

JOB |

Energies

Energy Value Units
SCF Done: -1622.83429928 Eh
Zero-point correction 0.156272 Eh
Thermal correction to Energy 0.171315 Eh
Thermal correction to Enthalpy 0.172259 Eh
Thermal correction to Gibbs Free Energy 0.111975 Eh
Sum of electronic and zero-point Energies -1622.678028 Eh
Sum of electronic and thermal Energies -1622.662985 Eh
Sum of electronic and thermal Enthalpies -1622.662040 Eh
Sum of electronic and thermal Free Energies -1622.722324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7566 -0.0209 2.6336 3.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2710 -111.2140 -116.9583 0.0603 -7.1855 0.0224

Report data Creative Commons License
This HTML file Creative Commons License