GENERAL INFO

Title: 000099603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1281.02459472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3713 -0.3196 0.8712 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2333 -116.7994 -126.2727 -1.3425 -1.1536 -3.5090

JOB |

Energies

Energy Value Units
SCF Done: -1281.02460134 Eh
Zero-point correction 0.238025 Eh
Thermal correction to Energy 0.255089 Eh
Thermal correction to Enthalpy 0.256033 Eh
Thermal correction to Gibbs Free Energy 0.190148 Eh
Sum of electronic and zero-point Energies -1280.786576 Eh
Sum of electronic and thermal Energies -1280.769512 Eh
Sum of electronic and thermal Enthalpies -1280.768568 Eh
Sum of electronic and thermal Free Energies -1280.834454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3936 0.3609 -0.8181 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0138 -116.1924 -126.7455 1.2443 1.6930 -2.8847

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