GENERAL INFO

Title: 000021280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14427
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: -975.104335908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1452 1.9702 -4.9117 5.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6654 -90.1700 -76.4547 5.8224 -12.0565 2.5346

JOB |

Energies

Energy Value Units
SCF Done: -975.104353544 Eh
Zero-point correction 0.150921 Eh
Thermal correction to Energy 0.163580 Eh
Thermal correction to Enthalpy 0.164524 Eh
Thermal correction to Gibbs Free Energy 0.109924 Eh
Sum of electronic and zero-point Energies -974.953433 Eh
Sum of electronic and thermal Energies -974.940773 Eh
Sum of electronic and thermal Enthalpies -974.939829 Eh
Sum of electronic and thermal Free Energies -974.994429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1075 -4.7060 2.4382 5.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3208 -87.6700 -79.3007 -14.2495 6.2760 -6.6801

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