GENERAL INFO

Title: 000235086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO
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: -1113.72989170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9122 -0.4897 -3.2730 5.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2604 -104.4313 -106.4765 0.8359 -17.2700 6.0710

JOB |

Energies

Energy Value Units
SCF Done: -1113.72990227 Eh
Zero-point correction 0.234350 Eh
Thermal correction to Energy 0.249324 Eh
Thermal correction to Enthalpy 0.250268 Eh
Thermal correction to Gibbs Free Energy 0.189198 Eh
Sum of electronic and zero-point Energies -1113.495553 Eh
Sum of electronic and thermal Energies -1113.480578 Eh
Sum of electronic and thermal Enthalpies -1113.479634 Eh
Sum of electronic and thermal Free Energies -1113.540705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9154 -1.7164 2.8258 5.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3494 -101.7600 -108.6282 4.4632 -14.9882 -3.3230

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