GENERAL INFO

Title: 000135794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 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: -1240.76625275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6894 6.4212 0.9758 6.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5105 -116.6076 -111.3961 20.1178 0.6110 -2.5560

JOB |

Energies

Energy Value Units
SCF Done: -1240.76627301 Eh
Zero-point correction 0.202039 Eh
Thermal correction to Energy 0.217505 Eh
Thermal correction to Enthalpy 0.218449 Eh
Thermal correction to Gibbs Free Energy 0.159544 Eh
Sum of electronic and zero-point Energies -1240.564234 Eh
Sum of electronic and thermal Energies -1240.548768 Eh
Sum of electronic and thermal Enthalpies -1240.547824 Eh
Sum of electronic and thermal Free Energies -1240.606729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0309 6.4486 0.1092 6.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6647 -114.5187 -111.0539 18.6107 -1.1269 -0.1163

Report data Creative Commons License
This HTML file Creative Commons License