GENERAL INFO

Title: 000037023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 1 O 3
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: -1395.44346411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9656 0.8292 -0.8754 1.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7158 -141.8208 -134.7667 -11.5170 3.7504 -10.1737

JOB |

Energies

Energy Value Units
SCF Done: -1395.44343813 Eh
Zero-point correction 0.271116 Eh
Thermal correction to Energy 0.289970 Eh
Thermal correction to Enthalpy 0.290914 Eh
Thermal correction to Gibbs Free Energy 0.221424 Eh
Sum of electronic and zero-point Energies -1395.172323 Eh
Sum of electronic and thermal Energies -1395.153468 Eh
Sum of electronic and thermal Enthalpies -1395.152524 Eh
Sum of electronic and thermal Free Energies -1395.222014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0865 0.3825 1.0286 1.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9600 -139.1370 -131.2689 12.8610 3.3058 9.3357

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