GENERAL INFO

Title: 000105729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86654
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: -1010.10415869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3832 1.8300 -0.5602 1.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5370 -69.8413 -77.5672 21.4902 -6.4736 -3.8345

JOB |

Energies

Energy Value Units
SCF Done: -1010.10415699 Eh
Zero-point correction 0.123028 Eh
Thermal correction to Energy 0.133785 Eh
Thermal correction to Enthalpy 0.134729 Eh
Thermal correction to Gibbs Free Energy 0.086310 Eh
Sum of electronic and zero-point Energies -1009.981129 Eh
Sum of electronic and thermal Energies -1009.970372 Eh
Sum of electronic and thermal Enthalpies -1009.969428 Eh
Sum of electronic and thermal Free Energies -1010.017847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0368 -1.9513 0.0098 1.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5968 -59.5594 -79.0386 -19.0837 0.0097 0.0150

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