GENERAL INFO

Title: 000019280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 2 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: -992.336009342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7849 2.3992 0.3620 3.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3566 -78.1755 -84.0185 -0.2026 -1.3385 0.1354

JOB |

Energies

Energy Value Units
SCF Done: -992.335989696 Eh
Zero-point correction 0.164626 Eh
Thermal correction to Energy 0.175567 Eh
Thermal correction to Enthalpy 0.176511 Eh
Thermal correction to Gibbs Free Energy 0.126784 Eh
Sum of electronic and zero-point Energies -992.171364 Eh
Sum of electronic and thermal Energies -992.160423 Eh
Sum of electronic and thermal Enthalpies -992.159478 Eh
Sum of electronic and thermal Free Energies -992.209206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8452 2.3290 0.3508 3.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2829 -78.0698 -83.9888 -1.2680 -1.4875 0.0083

Report data Creative Commons License
This HTML file Creative Commons License