GENERAL INFO

Title: 000019447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15532
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: -1336.22594609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0779 4.9432 -2.9799 6.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6610 -124.6140 -128.7777 7.5828 -4.5905 -2.0523

JOB |

Energies

Energy Value Units
SCF Done: -1336.22595591 Eh
Zero-point correction 0.249752 Eh
Thermal correction to Energy 0.269081 Eh
Thermal correction to Enthalpy 0.270025 Eh
Thermal correction to Gibbs Free Energy 0.198058 Eh
Sum of electronic and zero-point Energies -1335.976204 Eh
Sum of electronic and thermal Energies -1335.956875 Eh
Sum of electronic and thermal Enthalpies -1335.955931 Eh
Sum of electronic and thermal Free Energies -1336.027898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6428 -5.0547 -3.2024 6.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9039 -126.2372 -126.8700 3.5565 5.1135 2.7153

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