GENERAL INFO

Title: 000079618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -916.047590081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9196 -0.9830 0.0005 2.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1725 -62.1306 -81.3596 -9.1752 0.0004 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -916.047646905 Eh
Zero-point correction 0.140404 Eh
Thermal correction to Energy 0.149844 Eh
Thermal correction to Enthalpy 0.150788 Eh
Thermal correction to Gibbs Free Energy 0.105549 Eh
Sum of electronic and zero-point Energies -915.907243 Eh
Sum of electronic and thermal Energies -915.897803 Eh
Sum of electronic and thermal Enthalpies -915.896859 Eh
Sum of electronic and thermal Free Energies -915.942098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0408 0.6979 0.0005 2.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8236 -59.7675 -81.3615 -6.6218 0.0001 0.0027

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