GENERAL INFO

Title: 000242186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO3
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: -1303.25742338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1539 -0.5876 1.6138 4.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8184 -119.3325 -128.3087 6.4973 15.8204 -2.1898

JOB |

Energies

Energy Value Units
SCF Done: -1303.25741016 Eh
Zero-point correction 0.268382 Eh
Thermal correction to Energy 0.287638 Eh
Thermal correction to Enthalpy 0.288582 Eh
Thermal correction to Gibbs Free Energy 0.217472 Eh
Sum of electronic and zero-point Energies -1302.989028 Eh
Sum of electronic and thermal Energies -1302.969773 Eh
Sum of electronic and thermal Enthalpies -1302.968828 Eh
Sum of electronic and thermal Free Energies -1303.039938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2318 0.4897 -1.4338 4.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1161 -119.7604 -126.3431 -7.3511 -15.5028 -2.1362

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