GENERAL INFO

Title: 000146761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 2 N 1 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: -1548.94917963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7573 -0.9700 1.1295 1.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4548 -108.8467 -111.9909 -5.2993 -7.4680 -8.0997

JOB |

Energies

Energy Value Units
SCF Done: -1548.94918644 Eh
Zero-point correction 0.177030 Eh
Thermal correction to Energy 0.192123 Eh
Thermal correction to Enthalpy 0.193068 Eh
Thermal correction to Gibbs Free Energy 0.129952 Eh
Sum of electronic and zero-point Energies -1548.772156 Eh
Sum of electronic and thermal Energies -1548.757063 Eh
Sum of electronic and thermal Enthalpies -1548.756119 Eh
Sum of electronic and thermal Free Energies -1548.819235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7468 -0.9975 -1.1125 1.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9957 -108.2499 -112.1506 5.6272 -7.1700 8.0912

Report data Creative Commons License
This HTML file Creative Commons License