GENERAL INFO

Title: 000088894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1
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: -822.670646318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0402 -2.3208 0.0002 4.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4905 -59.7195 -66.8308 1.5503 -0.0010 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -822.670619193 Eh
Zero-point correction 0.114765 Eh
Thermal correction to Energy 0.123937 Eh
Thermal correction to Enthalpy 0.124881 Eh
Thermal correction to Gibbs Free Energy 0.079968 Eh
Sum of electronic and zero-point Energies -822.555854 Eh
Sum of electronic and thermal Energies -822.546683 Eh
Sum of electronic and thermal Enthalpies -822.545738 Eh
Sum of electronic and thermal Free Energies -822.590651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6290 2.9225 0.0002 4.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4484 -58.6599 -66.8309 -1.9518 0.0009 0.0012

Report data Creative Commons License
This HTML file Creative Commons License