GENERAL INFO

Title: 000082114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2
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: -955.258049389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8074 -3.5859 0.0015 4.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9843 -85.9074 -77.5237 0.5644 -0.0016 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -955.258019904 Eh
Zero-point correction 0.166555 Eh
Thermal correction to Energy 0.177238 Eh
Thermal correction to Enthalpy 0.178182 Eh
Thermal correction to Gibbs Free Energy 0.128965 Eh
Sum of electronic and zero-point Energies -955.091464 Eh
Sum of electronic and thermal Energies -955.080782 Eh
Sum of electronic and thermal Enthalpies -955.079838 Eh
Sum of electronic and thermal Free Energies -955.129055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6098 -3.6788 -0.0065 4.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6761 -86.6625 -77.5232 -2.3985 -0.0058 -0.0244

Report data Creative Commons License
This HTML file Creative Commons License