GENERAL INFO

Title: 000081110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50216
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: -1009.95909472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9467 -1.4485 -1.5332 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1834 -67.4598 -76.8966 7.7595 1.0316 1.5795

JOB |

Energies

Energy Value Units
SCF Done: -1009.95908247 Eh
Zero-point correction 0.120908 Eh
Thermal correction to Energy 0.132192 Eh
Thermal correction to Enthalpy 0.133136 Eh
Thermal correction to Gibbs Free Energy 0.082530 Eh
Sum of electronic and zero-point Energies -1009.838175 Eh
Sum of electronic and thermal Energies -1009.826891 Eh
Sum of electronic and thermal Enthalpies -1009.825947 Eh
Sum of electronic and thermal Free Energies -1009.876553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8743 1.4623 1.6527 3.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1409 -67.1725 -77.3426 -8.0436 -2.0700 0.5375

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