GENERAL INFO

Title: 000189506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -933.701753786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6983 -0.0828 0.0004 2.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5512 -61.4124 -71.4745 2.8814 -0.0015 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -933.701779383 Eh
Zero-point correction 0.094790 Eh
Thermal correction to Energy 0.104635 Eh
Thermal correction to Enthalpy 0.105579 Eh
Thermal correction to Gibbs Free Energy 0.059412 Eh
Sum of electronic and zero-point Energies -933.606989 Eh
Sum of electronic and thermal Energies -933.597144 Eh
Sum of electronic and thermal Enthalpies -933.596200 Eh
Sum of electronic and thermal Free Energies -933.642367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3982 -1.2402 0.0004 2.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1620 -67.8554 -71.4743 9.9766 -0.0010 0.0010

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