GENERAL INFO

Title: 000224601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClO
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: -1073.30140416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0783 -1.2103 0.0000 1.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1305 -86.5454 -105.5808 0.4707 -0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1073.30148481 Eh
Zero-point correction 0.185974 Eh
Thermal correction to Energy 0.197991 Eh
Thermal correction to Enthalpy 0.198936 Eh
Thermal correction to Gibbs Free Energy 0.147803 Eh
Sum of electronic and zero-point Energies -1073.115511 Eh
Sum of electronic and thermal Energies -1073.103493 Eh
Sum of electronic and thermal Enthalpies -1073.102549 Eh
Sum of electronic and thermal Free Energies -1073.153682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2457 1.1878 0.0000 1.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6751 -86.2926 -105.5838 1.1076 0.0003 0.0004

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