GENERAL INFO

Title: 000282846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClNO2
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: -1049.10510525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0811 1.6181 0.3167 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3369 -93.0768 -89.1296 -9.6317 -2.2740 -0.6502

JOB |

Energies

Energy Value Units
SCF Done: -1049.10512878 Eh
Zero-point correction 0.136448 Eh
Thermal correction to Energy 0.147622 Eh
Thermal correction to Enthalpy 0.148566 Eh
Thermal correction to Gibbs Free Energy 0.098280 Eh
Sum of electronic and zero-point Energies -1048.968681 Eh
Sum of electronic and thermal Energies -1048.957507 Eh
Sum of electronic and thermal Enthalpies -1048.956563 Eh
Sum of electronic and thermal Free Energies -1049.006849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2855 1.3513 0.0010 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5534 -90.4871 -89.0383 -13.5596 -0.0012 0.0086

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