GENERAL INFO

Title: 000148526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -975.280149548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9729 -1.4017 -1.3837 2.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7031 -73.0394 -77.4333 6.5168 1.4563 -1.2954

JOB |

Energies

Energy Value Units
SCF Done: -975.280155491 Eh
Zero-point correction 0.167011 Eh
Thermal correction to Energy 0.180033 Eh
Thermal correction to Enthalpy 0.180977 Eh
Thermal correction to Gibbs Free Energy 0.125722 Eh
Sum of electronic and zero-point Energies -975.113145 Eh
Sum of electronic and thermal Energies -975.100122 Eh
Sum of electronic and thermal Enthalpies -975.099178 Eh
Sum of electronic and thermal Free Energies -975.154433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9163 -0.7591 1.8767 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3332 -72.0715 -78.3723 -5.1848 3.1962 -0.7789

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