GENERAL INFO

Title: 000246195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl2N2O2
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: -1531.71581041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3425 1.9685 -2.7578 3.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7963 -96.9112 -112.7937 -1.6991 0.5434 -8.1192

JOB |

Energies

Energy Value Units
SCF Done: -1531.71579859 Eh
Zero-point correction 0.249667 Eh
Thermal correction to Energy 0.267543 Eh
Thermal correction to Enthalpy 0.268487 Eh
Thermal correction to Gibbs Free Energy 0.196145 Eh
Sum of electronic and zero-point Energies -1531.466131 Eh
Sum of electronic and thermal Energies -1531.448255 Eh
Sum of electronic and thermal Enthalpies -1531.447311 Eh
Sum of electronic and thermal Free Energies -1531.519654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2575 -0.6821 -3.3268 3.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9121 -105.0004 -106.5125 -0.6260 -0.2453 12.4533

Report data Creative Commons License
This HTML file Creative Commons License