GENERAL INFO

Title: 000113374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1104.23514951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8901 0.2872 0.0767 7.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6655 -82.0885 -87.5665 0.1013 -3.3526 -15.7402

JOB |

Energies

Energy Value Units
SCF Done: -1104.23511751 Eh
Zero-point correction 0.216067 Eh
Thermal correction to Energy 0.230329 Eh
Thermal correction to Enthalpy 0.231274 Eh
Thermal correction to Gibbs Free Energy 0.173294 Eh
Sum of electronic and zero-point Energies -1104.019051 Eh
Sum of electronic and thermal Energies -1104.004788 Eh
Sum of electronic and thermal Enthalpies -1104.003844 Eh
Sum of electronic and thermal Free Energies -1104.061824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7599 -0.1400 -0.0046 9.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8797 -68.6951 -100.8966 -2.8735 0.0277 -0.0067

Report data Creative Commons License
This HTML file Creative Commons License