GENERAL INFO

Title: 000158512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97034
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: -974.171816817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 -2.0853 -1.5446 2.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6112 -87.5688 -77.0019 -0.3546 -8.7507 -0.1998

JOB |

Energies

Energy Value Units
SCF Done: -974.171808224 Eh
Zero-point correction 0.147139 Eh
Thermal correction to Energy 0.158359 Eh
Thermal correction to Enthalpy 0.159303 Eh
Thermal correction to Gibbs Free Energy 0.107158 Eh
Sum of electronic and zero-point Energies -974.024669 Eh
Sum of electronic and thermal Energies -974.013450 Eh
Sum of electronic and thermal Enthalpies -974.012505 Eh
Sum of electronic and thermal Free Energies -974.064650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3061 2.1671 1.3951 2.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3941 -86.6855 -76.1792 2.3113 8.5018 1.7066

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