GENERAL INFO

Title: 000018082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -954.022405700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0552 2.5975 -0.5732 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7299 -84.8379 -80.4697 -0.2117 -0.8268 6.5508

JOB |

Energies

Energy Value Units
SCF Done: -954.022420072 Eh
Zero-point correction 0.141385 Eh
Thermal correction to Energy 0.153436 Eh
Thermal correction to Enthalpy 0.154380 Eh
Thermal correction to Gibbs Free Energy 0.101070 Eh
Sum of electronic and zero-point Energies -953.881035 Eh
Sum of electronic and thermal Energies -953.868984 Eh
Sum of electronic and thermal Enthalpies -953.868040 Eh
Sum of electronic and thermal Free Energies -953.921350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9293 -2.7013 0.5301 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7168 -85.3594 -79.7888 2.2186 -0.3804 6.2268

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