GENERAL INFO

Title: 000269733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2
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: -915.996479158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3077 -2.0331 -0.0004 6.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9042 -69.0532 -78.3859 -2.4767 -0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -915.996442125 Eh
Zero-point correction 0.137659 Eh
Thermal correction to Energy 0.147442 Eh
Thermal correction to Enthalpy 0.148386 Eh
Thermal correction to Gibbs Free Energy 0.102196 Eh
Sum of electronic and zero-point Energies -915.858783 Eh
Sum of electronic and thermal Energies -915.849000 Eh
Sum of electronic and thermal Enthalpies -915.848056 Eh
Sum of electronic and thermal Free Energies -915.894246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6295 4.7421 0.0004 6.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8285 -77.2791 -78.3864 -5.1611 -0.0001 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License