GENERAL INFO

Title: 000219799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9ClO3
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: -1299.65160295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6367 3.6450 1.8562 4.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6119 -130.4309 -116.2729 10.2547 2.2989 2.0087

JOB |

Energies

Energy Value Units
SCF Done: -1299.65152658 Eh
Zero-point correction 0.202784 Eh
Thermal correction to Energy 0.218860 Eh
Thermal correction to Enthalpy 0.219804 Eh
Thermal correction to Gibbs Free Energy 0.157290 Eh
Sum of electronic and zero-point Energies -1299.448743 Eh
Sum of electronic and thermal Energies -1299.432666 Eh
Sum of electronic and thermal Enthalpies -1299.431722 Eh
Sum of electronic and thermal Free Energies -1299.494237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4969 -3.9936 0.9708 4.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4572 -126.3107 -117.8738 11.7267 0.4676 -5.0715

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