GENERAL INFO

Title: 000156115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 2 O 1
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: -1299.18230285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6502 -2.8755 2.3966 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0738 -145.4098 -130.7430 10.1028 -2.6200 4.1658

JOB |

Energies

Energy Value Units
SCF Done: -1299.18224908 Eh
Zero-point correction 0.255882 Eh
Thermal correction to Energy 0.273072 Eh
Thermal correction to Enthalpy 0.274016 Eh
Thermal correction to Gibbs Free Energy 0.209903 Eh
Sum of electronic and zero-point Energies -1298.926367 Eh
Sum of electronic and thermal Energies -1298.909177 Eh
Sum of electronic and thermal Enthalpies -1298.908233 Eh
Sum of electronic and thermal Free Energies -1298.972346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4336 3.2361 1.9426 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4934 -147.1279 -129.4808 12.7788 1.6202 -1.8960

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