GENERAL INFO

Title: 000191364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 O 3
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: -1302.08674833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1994 -1.2182 0.6088 4.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9930 -127.6418 -118.1497 1.5012 -3.8923 -2.8544

JOB |

Energies

Energy Value Units
SCF Done: -1302.08677281 Eh
Zero-point correction 0.246942 Eh
Thermal correction to Energy 0.265195 Eh
Thermal correction to Enthalpy 0.266139 Eh
Thermal correction to Gibbs Free Energy 0.197522 Eh
Sum of electronic and zero-point Energies -1301.839831 Eh
Sum of electronic and thermal Energies -1301.821578 Eh
Sum of electronic and thermal Enthalpies -1301.820634 Eh
Sum of electronic and thermal Free Energies -1301.889251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8858 -2.0832 -0.2262 4.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4911 -127.7398 -118.5661 -3.7957 -3.2757 1.9801

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