GENERAL INFO

Title: 000104524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109166
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: -860.979746877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6506 -1.8746 0.0460 2.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4508 -61.3360 -66.6340 14.2992 -0.6172 0.1150

JOB |

Energies

Energy Value Units
SCF Done: -860.979732839 Eh
Zero-point correction 0.136428 Eh
Thermal correction to Energy 0.146415 Eh
Thermal correction to Enthalpy 0.147359 Eh
Thermal correction to Gibbs Free Energy 0.101138 Eh
Sum of electronic and zero-point Energies -860.843305 Eh
Sum of electronic and thermal Energies -860.833318 Eh
Sum of electronic and thermal Enthalpies -860.832374 Eh
Sum of electronic and thermal Free Energies -860.878595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4014 -2.0681 0.0007 2.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2536 -58.2528 -66.6123 14.0008 0.0020 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License