GENERAL INFO

Title: 000011485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -899.051276384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8660 1.5310 0.5481 1.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3877 -72.4474 -74.1324 0.0285 -1.3157 0.2539

JOB |

Energies

Energy Value Units
SCF Done: -899.051282286 Eh
Zero-point correction 0.144012 Eh
Thermal correction to Energy 0.153966 Eh
Thermal correction to Enthalpy 0.154910 Eh
Thermal correction to Gibbs Free Energy 0.106998 Eh
Sum of electronic and zero-point Energies -898.907270 Eh
Sum of electronic and thermal Energies -898.897316 Eh
Sum of electronic and thermal Enthalpies -898.896372 Eh
Sum of electronic and thermal Free Energies -898.944284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 -1.7798 0.0043 1.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4320 -72.7243 -74.2885 -3.0116 0.0003 0.0097

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