GENERAL INFO

Title: 000114947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93989
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: -1010.10916350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4518 -0.0942 -0.0095 0.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3366 -69.8448 -79.0707 -6.3572 -0.0751 -0.1129

JOB |

Energies

Energy Value Units
SCF Done: -1010.10916911 Eh
Zero-point correction 0.123871 Eh
Thermal correction to Energy 0.134630 Eh
Thermal correction to Enthalpy 0.135574 Eh
Thermal correction to Gibbs Free Energy 0.087410 Eh
Sum of electronic and zero-point Energies -1009.985298 Eh
Sum of electronic and thermal Energies -1009.974539 Eh
Sum of electronic and thermal Enthalpies -1009.973595 Eh
Sum of electronic and thermal Free Energies -1010.021759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4479 0.1119 0.0003 0.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1216 -69.3330 -79.0764 6.3258 0.0159 -0.0083

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