GENERAL INFO

Title: 000082508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 1 O 1
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: -860.964589924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6912 4.7328 -0.0040 5.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1205 -56.2603 -70.3455 2.9631 -0.0046 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -860.964591830 Eh
Zero-point correction 0.136891 Eh
Thermal correction to Energy 0.146810 Eh
Thermal correction to Enthalpy 0.147754 Eh
Thermal correction to Gibbs Free Energy 0.101745 Eh
Sum of electronic and zero-point Energies -860.827701 Eh
Sum of electronic and thermal Energies -860.817782 Eh
Sum of electronic and thermal Enthalpies -860.816837 Eh
Sum of electronic and thermal Free Energies -860.862846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7114 3.9836 -0.0040 5.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3084 -54.3574 -70.3462 0.8205 0.0005 -0.0174

Report data Creative Commons License
This HTML file Creative Commons License