GENERAL INFO

Title: 000290731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2O2
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: -1066.36312723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2535 -0.8101 0.2791 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1003 -84.3921 -98.1520 5.8474 8.2507 -6.2960

JOB |

Energies

Energy Value Units
SCF Done: -1066.36311048 Eh
Zero-point correction 0.148499 Eh
Thermal correction to Energy 0.160190 Eh
Thermal correction to Enthalpy 0.161134 Eh
Thermal correction to Gibbs Free Energy 0.109374 Eh
Sum of electronic and zero-point Energies -1066.214612 Eh
Sum of electronic and thermal Energies -1066.202920 Eh
Sum of electronic and thermal Enthalpies -1066.201976 Eh
Sum of electronic and thermal Free Energies -1066.253737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2607 -0.7410 -0.3688 3.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3191 -88.1555 -95.0779 -2.4325 8.5603 9.2985

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