GENERAL INFO

Title: 000256441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6ClNO3
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: -1238.33605109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2019 2.8836 -0.0010 6.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3833 -115.4303 -109.7958 -0.0344 0.0039 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1238.33605063 Eh
Zero-point correction 0.158075 Eh
Thermal correction to Energy 0.171831 Eh
Thermal correction to Enthalpy 0.172775 Eh
Thermal correction to Gibbs Free Energy 0.116603 Eh
Sum of electronic and zero-point Energies -1238.177976 Eh
Sum of electronic and thermal Energies -1238.164220 Eh
Sum of electronic and thermal Enthalpies -1238.163276 Eh
Sum of electronic and thermal Free Energies -1238.219448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2076 2.8713 0.0010 6.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2947 -116.7768 -109.7958 1.2424 0.0041 -0.0018

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