GENERAL INFO

Title: 000072793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 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: -1336.25495797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3855 -3.7416 -2.1525 4.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4214 -153.4556 -121.9374 -7.7709 -3.3418 -1.7056

JOB |

Energies

Energy Value Units
SCF Done: -1336.25492538 Eh
Zero-point correction 0.254744 Eh
Thermal correction to Energy 0.272463 Eh
Thermal correction to Enthalpy 0.273408 Eh
Thermal correction to Gibbs Free Energy 0.208559 Eh
Sum of electronic and zero-point Energies -1336.000182 Eh
Sum of electronic and thermal Energies -1335.982462 Eh
Sum of electronic and thermal Enthalpies -1335.981518 Eh
Sum of electronic and thermal Free Energies -1336.046367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5851 3.9910 1.4545 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0222 -155.8014 -122.1654 5.5604 1.9667 3.5061

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