GENERAL INFO

Title: 000240918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O2
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: -1028.24833633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4320 -3.9946 -0.0010 4.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3660 -76.8642 -85.0522 -4.6045 0.0040 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1028.24832682 Eh
Zero-point correction 0.140015 Eh
Thermal correction to Energy 0.151895 Eh
Thermal correction to Enthalpy 0.152839 Eh
Thermal correction to Gibbs Free Energy 0.100466 Eh
Sum of electronic and zero-point Energies -1028.108312 Eh
Sum of electronic and thermal Energies -1028.096432 Eh
Sum of electronic and thermal Enthalpies -1028.095488 Eh
Sum of electronic and thermal Free Energies -1028.147860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5673 3.9437 0.0002 4.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9888 -76.7423 -85.0522 -6.1033 -0.0047 -0.0007

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