GENERAL INFO

Title: 000046393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 2 O 1
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: -992.356177464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1595 1.8903 0.0068 5.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5648 -79.1471 -85.3709 4.0218 -0.0154 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -992.356179609 Eh
Zero-point correction 0.164229 Eh
Thermal correction to Energy 0.175608 Eh
Thermal correction to Enthalpy 0.176552 Eh
Thermal correction to Gibbs Free Energy 0.126348 Eh
Sum of electronic and zero-point Energies -992.191951 Eh
Sum of electronic and thermal Energies -992.180571 Eh
Sum of electronic and thermal Enthalpies -992.179627 Eh
Sum of electronic and thermal Free Energies -992.229832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2597 1.5890 0.0030 5.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3377 -78.4559 -85.3710 3.6878 -0.0111 0.0073

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