GENERAL INFO

Title: 000143929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 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: -993.586624032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3465 -2.2979 -0.0008 2.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8157 -81.2944 -87.8155 -11.4099 -0.0035 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -993.586618663 Eh
Zero-point correction 0.187724 Eh
Thermal correction to Energy 0.199986 Eh
Thermal correction to Enthalpy 0.200930 Eh
Thermal correction to Gibbs Free Energy 0.147456 Eh
Sum of electronic and zero-point Energies -993.398894 Eh
Sum of electronic and thermal Energies -993.386633 Eh
Sum of electronic and thermal Enthalpies -993.385689 Eh
Sum of electronic and thermal Free Energies -993.439163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1532 2.4008 -0.0008 2.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6976 -80.3871 -87.8152 -12.1816 0.0030 -0.0016

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