GENERAL INFO

Title: 000013287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1202.50677009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4994 -2.0551 -0.8676 4.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9559 -115.3447 -108.4959 5.8707 1.4871 1.7612

JOB |

Energies

Energy Value Units
SCF Done: -1202.50677207 Eh
Zero-point correction 0.181901 Eh
Thermal correction to Energy 0.195855 Eh
Thermal correction to Enthalpy 0.196800 Eh
Thermal correction to Gibbs Free Energy 0.139826 Eh
Sum of electronic and zero-point Energies -1202.324871 Eh
Sum of electronic and thermal Energies -1202.310917 Eh
Sum of electronic and thermal Enthalpies -1202.309972 Eh
Sum of electronic and thermal Free Energies -1202.366946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7103 -1.8461 0.2265 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8620 -111.9906 -111.2405 5.6930 -2.3213 3.9196

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