GENERAL INFO

Title: 000030216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -974.194636335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2559 -0.2363 -0.0003 0.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9013 -78.6208 -79.5648 -5.5365 -0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -974.194608456 Eh
Zero-point correction 0.147290 Eh
Thermal correction to Energy 0.158813 Eh
Thermal correction to Enthalpy 0.159757 Eh
Thermal correction to Gibbs Free Energy 0.108451 Eh
Sum of electronic and zero-point Energies -974.047318 Eh
Sum of electronic and thermal Energies -974.035796 Eh
Sum of electronic and thermal Enthalpies -974.034852 Eh
Sum of electronic and thermal Free Energies -974.086158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2386 0.2537 0.0003 0.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7784 -77.8798 -79.5639 6.8585 0.0012 -0.0001

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