GENERAL INFO

Title: 000027967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -938.307461076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4448 1.4855 0.5054 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3948 -79.1144 -80.3384 0.6204 -0.7157 0.0904

JOB |

Energies

Energy Value Units
SCF Done: -938.307467539 Eh
Zero-point correction 0.170807 Eh
Thermal correction to Energy 0.182745 Eh
Thermal correction to Enthalpy 0.183689 Eh
Thermal correction to Gibbs Free Energy 0.130043 Eh
Sum of electronic and zero-point Energies -938.136661 Eh
Sum of electronic and thermal Energies -938.124722 Eh
Sum of electronic and thermal Enthalpies -938.123778 Eh
Sum of electronic and thermal Free Energies -938.177425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1359 -1.8040 0.0652 2.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6336 -79.8277 -80.3621 1.9920 -0.2315 -0.0097

Report data Creative Commons License
This HTML file Creative Commons License