GENERAL INFO

Title: 000066910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 N 2 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: -1144.55608850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6535 0.2820 -0.0086 6.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5035 -95.1662 -108.7151 -2.0636 -0.0580 -0.3891

JOB |

Energies

Energy Value Units
SCF Done: -1144.55608493 Eh
Zero-point correction 0.186575 Eh
Thermal correction to Energy 0.200929 Eh
Thermal correction to Enthalpy 0.201873 Eh
Thermal correction to Gibbs Free Energy 0.142343 Eh
Sum of electronic and zero-point Energies -1144.369510 Eh
Sum of electronic and thermal Energies -1144.355156 Eh
Sum of electronic and thermal Enthalpies -1144.354211 Eh
Sum of electronic and thermal Free Energies -1144.413742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6589 0.0860 0.0037 6.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5107 -95.0310 -108.7261 -0.5617 0.0426 0.0426

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