GENERAL INFO

Title: 000113506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -954.243835428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5279 -5.3399 -0.5353 5.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9512 -78.1691 -78.3894 -7.0519 -3.2395 -2.6147

JOB |

Energies

Energy Value Units
SCF Done: -954.243857410 Eh
Zero-point correction 0.157274 Eh
Thermal correction to Energy 0.169025 Eh
Thermal correction to Enthalpy 0.169969 Eh
Thermal correction to Gibbs Free Energy 0.117359 Eh
Sum of electronic and zero-point Energies -954.086584 Eh
Sum of electronic and thermal Energies -954.074832 Eh
Sum of electronic and thermal Enthalpies -954.073888 Eh
Sum of electronic and thermal Free Energies -954.126498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7220 5.1740 1.1832 5.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2232 -75.9274 -77.4655 6.4845 2.2813 -0.3154

Report data Creative Commons License
This HTML file Creative Commons License