GENERAL INFO

Title: 000076166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47473
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: -1090.52307987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2168 -0.7473 -0.1913 3.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4818 -95.9799 -98.6883 -2.6096 -5.5610 -2.3859

JOB |

Energies

Energy Value Units
SCF Done: -1090.52305740 Eh
Zero-point correction 0.195165 Eh
Thermal correction to Energy 0.208421 Eh
Thermal correction to Enthalpy 0.209365 Eh
Thermal correction to Gibbs Free Energy 0.154366 Eh
Sum of electronic and zero-point Energies -1090.327893 Eh
Sum of electronic and thermal Energies -1090.314637 Eh
Sum of electronic and thermal Enthalpies -1090.313692 Eh
Sum of electronic and thermal Free Energies -1090.368692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1059 -1.1125 0.2453 3.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1492 -95.0864 -101.2864 -0.2151 -4.6728 -1.6774

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