GENERAL INFO

Title: 000250246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O
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: -992.370869854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4199 0.6354 -0.2931 0.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6430 -79.0416 -85.5140 -7.2201 3.9205 2.4536

JOB |

Energies

Energy Value Units
SCF Done: -992.370877945 Eh
Zero-point correction 0.166624 Eh
Thermal correction to Energy 0.177948 Eh
Thermal correction to Enthalpy 0.178892 Eh
Thermal correction to Gibbs Free Energy 0.125749 Eh
Sum of electronic and zero-point Energies -992.204254 Eh
Sum of electronic and thermal Energies -992.192930 Eh
Sum of electronic and thermal Enthalpies -992.191986 Eh
Sum of electronic and thermal Free Energies -992.245129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3732 0.6405 0.3416 0.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2995 -78.2152 -84.9813 6.8897 4.6156 -1.4654

Report data Creative Commons License
This HTML file Creative Commons License