GENERAL INFO

Title: 000192527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 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: -1012.20517948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8748 2.8943 -0.6782 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7491 -74.1880 -82.3424 -4.0022 0.0258 1.9592

JOB |

Energies

Energy Value Units
SCF Done: -1012.20519361 Eh
Zero-point correction 0.153051 Eh
Thermal correction to Energy 0.164114 Eh
Thermal correction to Enthalpy 0.165058 Eh
Thermal correction to Gibbs Free Energy 0.115938 Eh
Sum of electronic and zero-point Energies -1012.052143 Eh
Sum of electronic and thermal Energies -1012.041080 Eh
Sum of electronic and thermal Enthalpies -1012.040136 Eh
Sum of electronic and thermal Free Energies -1012.089256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6249 2.9390 0.7572 3.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6306 -72.8249 -82.4491 1.5150 -0.1574 -1.6553

Report data Creative Commons License
This HTML file Creative Commons License