GENERAL INFO

Title: 000109900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 3
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: -1049.25359129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1235 2.4320 0.2318 6.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8209 -82.0488 -79.7891 -4.7958 0.4247 -1.1939

JOB |

Energies

Energy Value Units
SCF Done: -1049.25362315 Eh
Zero-point correction 0.151918 Eh
Thermal correction to Energy 0.163771 Eh
Thermal correction to Enthalpy 0.164716 Eh
Thermal correction to Gibbs Free Energy 0.112625 Eh
Sum of electronic and zero-point Energies -1049.101705 Eh
Sum of electronic and thermal Energies -1049.089852 Eh
Sum of electronic and thermal Enthalpies -1049.088907 Eh
Sum of electronic and thermal Free Energies -1049.140998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8546 -2.9298 0.7816 6.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8683 -85.0943 -79.1134 7.8962 -1.4897 0.4922

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