GENERAL INFO

Title: 000169935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102644
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: -1010.04451427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5307 1.5888 -0.0415 1.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4344 -77.0264 -78.9388 5.9525 -0.0472 0.5184

JOB |

Energies

Energy Value Units
SCF Done: -1010.04450797 Eh
Zero-point correction 0.121971 Eh
Thermal correction to Energy 0.132839 Eh
Thermal correction to Enthalpy 0.133783 Eh
Thermal correction to Gibbs Free Energy 0.084696 Eh
Sum of electronic and zero-point Energies -1009.922537 Eh
Sum of electronic and thermal Energies -1009.911669 Eh
Sum of electronic and thermal Enthalpies -1009.910725 Eh
Sum of electronic and thermal Free Energies -1009.959812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7857 -1.4800 0.0076 1.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7483 -75.8401 -78.9288 -5.9982 -0.0074 -0.0051

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