GENERAL INFO

Title: 000088728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 2
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: -838.708479061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4605 0.6510 0.0007 8.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4476 -58.7044 -68.1043 -1.1584 -0.0027 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -838.708496593 Eh
Zero-point correction 0.104255 Eh
Thermal correction to Energy 0.113174 Eh
Thermal correction to Enthalpy 0.114118 Eh
Thermal correction to Gibbs Free Energy 0.070073 Eh
Sum of electronic and zero-point Energies -838.604242 Eh
Sum of electronic and thermal Energies -838.595322 Eh
Sum of electronic and thermal Enthalpies -838.594378 Eh
Sum of electronic and thermal Free Energies -838.638424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4380 0.8985 0.0007 8.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2848 -59.7969 -68.1056 -4.2965 0.0025 0.0002

Report data Creative Commons License
This HTML file Creative Commons License