GENERAL INFO

Title: 000032753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1086.20617958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3660 -0.7150 -0.0561 0.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9015 -95.1381 -86.7671 -13.7176 -0.5805 0.4948

JOB |

Energies

Energy Value Units
SCF Done: -1086.20617077 Eh
Zero-point correction 0.133935 Eh
Thermal correction to Energy 0.145806 Eh
Thermal correction to Enthalpy 0.146750 Eh
Thermal correction to Gibbs Free Energy 0.095332 Eh
Sum of electronic and zero-point Energies -1086.072236 Eh
Sum of electronic and thermal Energies -1086.060365 Eh
Sum of electronic and thermal Enthalpies -1086.059420 Eh
Sum of electronic and thermal Free Energies -1086.110839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2741 0.7572 -0.0061 0.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6810 -91.2469 -86.8151 -14.4021 -0.0106 0.0154

Report data Creative Commons License
This HTML file Creative Commons License