GENERAL INFO

Title: 000256545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO
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: -1151.76909282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7490 2.4458 0.3746 4.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8655 -107.4198 -118.0154 -1.7579 -0.1223 1.4391

JOB |

Energies

Energy Value Units
SCF Done: -1151.76908427 Eh
Zero-point correction 0.237762 Eh
Thermal correction to Energy 0.253426 Eh
Thermal correction to Enthalpy 0.254371 Eh
Thermal correction to Gibbs Free Energy 0.191492 Eh
Sum of electronic and zero-point Energies -1151.531322 Eh
Sum of electronic and thermal Energies -1151.515658 Eh
Sum of electronic and thermal Enthalpies -1151.514714 Eh
Sum of electronic and thermal Free Energies -1151.577593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6684 -2.5920 0.0570 4.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8462 -107.4058 -118.1996 -2.8890 0.2985 0.0659

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