GENERAL INFO

Title: 000012870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1090.52183873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3671 1.0655 -0.7853 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4681 -95.6414 -100.1832 18.0593 -4.7352 0.7638

JOB |

Energies

Energy Value Units
SCF Done: -1090.52181896 Eh
Zero-point correction 0.194940 Eh
Thermal correction to Energy 0.208281 Eh
Thermal correction to Enthalpy 0.209225 Eh
Thermal correction to Gibbs Free Energy 0.154088 Eh
Sum of electronic and zero-point Energies -1090.326879 Eh
Sum of electronic and thermal Energies -1090.313538 Eh
Sum of electronic and thermal Enthalpies -1090.312594 Eh
Sum of electronic and thermal Free Energies -1090.367731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4370 1.0226 0.8064 1.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1426 -96.2062 -101.0441 -17.4001 -4.3997 -1.6932

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