GENERAL INFO

Title: 000108941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 2
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: -1011.04175025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2366 5.7287 0.0001 6.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5128 -77.1382 -81.6169 8.1590 0.0006 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1011.04174880 Eh
Zero-point correction 0.130308 Eh
Thermal correction to Energy 0.141341 Eh
Thermal correction to Enthalpy 0.142285 Eh
Thermal correction to Gibbs Free Energy 0.093106 Eh
Sum of electronic and zero-point Energies -1010.911441 Eh
Sum of electronic and thermal Energies -1010.900408 Eh
Sum of electronic and thermal Enthalpies -1010.899464 Eh
Sum of electronic and thermal Free Energies -1010.948643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7176 -5.9049 -0.0001 6.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1189 -78.8373 -81.6170 -11.8300 -0.0005 -0.0006

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