GENERAL INFO

Title: 000015217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1165.60194316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4709 3.2801 -0.4962 4.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8845 -101.3746 -103.6803 -1.3803 0.6002 2.0013

JOB |

Energies

Energy Value Units
SCF Done: -1165.60193680 Eh
Zero-point correction 0.196876 Eh
Thermal correction to Energy 0.211755 Eh
Thermal correction to Enthalpy 0.212699 Eh
Thermal correction to Gibbs Free Energy 0.153042 Eh
Sum of electronic and zero-point Energies -1165.405061 Eh
Sum of electronic and thermal Energies -1165.390182 Eh
Sum of electronic and thermal Enthalpies -1165.389237 Eh
Sum of electronic and thermal Free Energies -1165.448895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5305 2.5927 1.9664 4.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5949 -100.1844 -105.0936 2.0646 1.9560 -0.0970

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