GENERAL INFO

Title: 000057489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -972.992221755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0362 1.1179 1.1192 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5732 -73.1890 -77.9608 0.2823 1.3130 2.8465

JOB |

Energies

Energy Value Units
SCF Done: -972.992245797 Eh
Zero-point correction 0.125530 Eh
Thermal correction to Energy 0.135574 Eh
Thermal correction to Enthalpy 0.136518 Eh
Thermal correction to Gibbs Free Energy 0.089491 Eh
Sum of electronic and zero-point Energies -972.866716 Eh
Sum of electronic and thermal Energies -972.856672 Eh
Sum of electronic and thermal Enthalpies -972.855728 Eh
Sum of electronic and thermal Free Energies -972.902755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 1.7003 -1.1034 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6589 -73.0726 -78.0622 -1.6502 2.2778 -2.4340

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