GENERAL INFO

Title: 000182358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -936.117092384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2009 -1.2677 -0.1183 1.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0564 -78.4231 -71.9214 -8.9222 2.0128 1.1421

JOB |

Energies

Energy Value Units
SCF Done: -936.117082864 Eh
Zero-point correction 0.141986 Eh
Thermal correction to Energy 0.152580 Eh
Thermal correction to Enthalpy 0.153524 Eh
Thermal correction to Gibbs Free Energy 0.103296 Eh
Sum of electronic and zero-point Energies -935.975097 Eh
Sum of electronic and thermal Energies -935.964503 Eh
Sum of electronic and thermal Enthalpies -935.963559 Eh
Sum of electronic and thermal Free Energies -936.013787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9975 -1.4226 0.2095 1.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1058 -75.8007 -71.9023 12.3154 1.3034 -0.7200

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