GENERAL INFO

Title: 000015171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12648
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: -974.132783916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4369 -3.2661 -1.6862 4.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1879 -74.6600 -77.0305 -6.1318 -3.6650 1.9463

JOB |

Energies

Energy Value Units
SCF Done: -974.132781976 Eh
Zero-point correction 0.144617 Eh
Thermal correction to Energy 0.156364 Eh
Thermal correction to Enthalpy 0.157309 Eh
Thermal correction to Gibbs Free Energy 0.106070 Eh
Sum of electronic and zero-point Energies -973.988165 Eh
Sum of electronic and thermal Energies -973.976418 Eh
Sum of electronic and thermal Enthalpies -973.975473 Eh
Sum of electronic and thermal Free Energies -974.026712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4736 3.1565 1.8349 4.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4750 -74.7721 -77.0255 7.0425 4.4880 1.9149

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