GENERAL INFO

Title: 000289978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClO2
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: -1225.73777485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8231 2.5276 0.7153 3.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7547 -114.1803 -118.6303 -0.2953 -0.7382 2.0713

JOB |

Energies

Energy Value Units
SCF Done: -1225.73775157 Eh
Zero-point correction 0.221900 Eh
Thermal correction to Energy 0.237380 Eh
Thermal correction to Enthalpy 0.238324 Eh
Thermal correction to Gibbs Free Energy 0.176645 Eh
Sum of electronic and zero-point Energies -1225.515852 Eh
Sum of electronic and thermal Energies -1225.500371 Eh
Sum of electronic and thermal Enthalpies -1225.499427 Eh
Sum of electronic and thermal Free Energies -1225.561106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2250 0.7299 1.9863 3.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9207 -117.9773 -114.7399 2.2877 -0.7641 2.2156

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