GENERAL INFO

Title: 000265717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClO3
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: -1261.61134453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9725 -4.0320 -1.6088 4.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4838 -123.0648 -114.5438 16.9679 5.2480 1.7708

JOB |

Energies

Energy Value Units
SCF Done: -1261.61132784 Eh
Zero-point correction 0.197696 Eh
Thermal correction to Energy 0.212907 Eh
Thermal correction to Enthalpy 0.213851 Eh
Thermal correction to Gibbs Free Energy 0.154328 Eh
Sum of electronic and zero-point Energies -1261.413632 Eh
Sum of electronic and thermal Energies -1261.398421 Eh
Sum of electronic and thermal Enthalpies -1261.397477 Eh
Sum of electronic and thermal Free Energies -1261.457000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1380 -4.2998 -0.0740 4.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8445 -119.4327 -116.7806 19.9180 -1.3494 4.1946

Report data Creative Commons License
This HTML file Creative Commons License