GENERAL INFO

Title: 000075680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 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: -975.177425834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9159 -3.3350 -0.0001 3.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3526 -73.4197 -85.3365 -9.9106 -0.0011 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -975.177502889 Eh
Zero-point correction 0.155643 Eh
Thermal correction to Energy 0.166445 Eh
Thermal correction to Enthalpy 0.167389 Eh
Thermal correction to Gibbs Free Energy 0.118932 Eh
Sum of electronic and zero-point Energies -975.021860 Eh
Sum of electronic and thermal Energies -975.011058 Eh
Sum of electronic and thermal Enthalpies -975.010114 Eh
Sum of electronic and thermal Free Energies -975.058571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5747 3.5092 0.0001 3.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2844 -75.3775 -85.3377 13.5059 0.0010 -0.0006

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