GENERAL INFO

Title: 000070519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1009.96429545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0302 -0.8478 -1.9079 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3846 -69.8927 -76.1330 6.3936 -4.1085 -2.7680

JOB |

Energies

Energy Value Units
SCF Done: -1009.96427268 Eh
Zero-point correction 0.121255 Eh
Thermal correction to Energy 0.132479 Eh
Thermal correction to Enthalpy 0.133423 Eh
Thermal correction to Gibbs Free Energy 0.082956 Eh
Sum of electronic and zero-point Energies -1009.843018 Eh
Sum of electronic and thermal Energies -1009.831794 Eh
Sum of electronic and thermal Enthalpies -1009.830850 Eh
Sum of electronic and thermal Free Energies -1009.881317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1301 -0.6845 1.7534 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0068 -69.4833 -76.4419 -5.9949 -3.9554 2.8913

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