GENERAL INFO

Title: 000145408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -1295.73010783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5089 2.1099 2.1993 3.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5862 -132.5409 -127.9571 9.1124 1.9242 5.1579

JOB |

Energies

Energy Value Units
SCF Done: -1295.73014936 Eh
Zero-point correction 0.200867 Eh
Thermal correction to Energy 0.218007 Eh
Thermal correction to Enthalpy 0.218952 Eh
Thermal correction to Gibbs Free Energy 0.152846 Eh
Sum of electronic and zero-point Energies -1295.529282 Eh
Sum of electronic and thermal Energies -1295.512142 Eh
Sum of electronic and thermal Enthalpies -1295.511198 Eh
Sum of electronic and thermal Free Energies -1295.577303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4377 1.7594 -2.5587 3.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1666 -133.5717 -126.7342 -9.8874 4.3475 -4.2935

Report data Creative Commons License
This HTML file Creative Commons License