GENERAL INFO

Title: 000114304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -937.445751644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9030 -2.4409 -0.0263 7.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2295 -57.5917 -75.7141 -0.3188 -0.3476 -0.1535

JOB |

Energies

Energy Value Units
SCF Done: -937.445730878 Eh
Zero-point correction 0.160844 Eh
Thermal correction to Energy 0.171896 Eh
Thermal correction to Enthalpy 0.172840 Eh
Thermal correction to Gibbs Free Energy 0.123492 Eh
Sum of electronic and zero-point Energies -937.284887 Eh
Sum of electronic and thermal Energies -937.273835 Eh
Sum of electronic and thermal Enthalpies -937.272891 Eh
Sum of electronic and thermal Free Energies -937.322239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4501 2.2538 0.0001 8.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5872 -57.4695 -75.7188 -0.3121 -0.0008 -0.0007

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