GENERAL INFO

Title: 000144474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 O 2
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: -1226.92930857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1048 -4.1429 2.2858 4.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2112 -122.3538 -126.6325 8.0075 2.4214 -4.2428

JOB |

Energies

Energy Value Units
SCF Done: -1226.92933212 Eh
Zero-point correction 0.244663 Eh
Thermal correction to Energy 0.260782 Eh
Thermal correction to Enthalpy 0.261727 Eh
Thermal correction to Gibbs Free Energy 0.199555 Eh
Sum of electronic and zero-point Energies -1226.684670 Eh
Sum of electronic and thermal Energies -1226.668550 Eh
Sum of electronic and thermal Enthalpies -1226.667605 Eh
Sum of electronic and thermal Free Energies -1226.729777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6227 -3.4839 -3.1426 4.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2453 -116.9430 -124.9760 -11.5918 3.0225 4.6903

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