GENERAL INFO

Title: 000197948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1259.00159685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2078 1.1299 -0.1633 7.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1712 -112.5359 -115.8733 -11.1778 -0.3089 4.3845

JOB |

Energies

Energy Value Units
SCF Done: -1259.00172324 Eh
Zero-point correction 0.222078 Eh
Thermal correction to Energy 0.237757 Eh
Thermal correction to Enthalpy 0.238701 Eh
Thermal correction to Gibbs Free Energy 0.178853 Eh
Sum of electronic and zero-point Energies -1258.779645 Eh
Sum of electronic and thermal Energies -1258.763966 Eh
Sum of electronic and thermal Enthalpies -1258.763022 Eh
Sum of electronic and thermal Free Energies -1258.822870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1923 -0.8033 0.9416 7.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8640 -111.1590 -116.2528 9.9218 0.0410 5.3761

Report data Creative Commons License
This HTML file Creative Commons License