GENERAL INFO

Title: 000076833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 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: -858.577685384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1128 1.4645 -0.0579 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6118 -59.4648 -65.6342 -0.3900 0.2610 0.6203

JOB |

Energies

Energy Value Units
SCF Done: -858.577686547 Eh
Zero-point correction 0.091798 Eh
Thermal correction to Energy 0.099610 Eh
Thermal correction to Enthalpy 0.100554 Eh
Thermal correction to Gibbs Free Energy 0.058226 Eh
Sum of electronic and zero-point Energies -858.485888 Eh
Sum of electronic and thermal Energies -858.478077 Eh
Sum of electronic and thermal Enthalpies -858.477132 Eh
Sum of electronic and thermal Free Energies -858.519461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1688 -1.2974 -0.0121 4.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5681 -58.6737 -65.7324 -2.0838 -0.2194 -0.0672

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