GENERAL INFO

Title: 000181558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106086
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: -1090.44792983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1713 0.3718 -0.0008 2.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2023 -87.8391 -96.5077 7.3858 0.0136 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1090.44796730 Eh
Zero-point correction 0.192792 Eh
Thermal correction to Energy 0.205779 Eh
Thermal correction to Enthalpy 0.206723 Eh
Thermal correction to Gibbs Free Energy 0.152007 Eh
Sum of electronic and zero-point Energies -1090.255175 Eh
Sum of electronic and thermal Energies -1090.242188 Eh
Sum of electronic and thermal Enthalpies -1090.241244 Eh
Sum of electronic and thermal Free Energies -1090.295960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1939 0.1981 -0.0001 2.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5551 -86.7562 -96.5080 5.8318 0.0197 -0.0059

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