GENERAL INFO

Title: 000277974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO3
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: -1301.99059409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6373 0.7940 4.3169 5.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1932 -123.3363 -123.6120 -0.4006 5.7451 -0.4168

JOB |

Energies

Energy Value Units
SCF Done: -1301.99061942 Eh
Zero-point correction 0.245691 Eh
Thermal correction to Energy 0.263914 Eh
Thermal correction to Enthalpy 0.264858 Eh
Thermal correction to Gibbs Free Energy 0.195820 Eh
Sum of electronic and zero-point Energies -1301.744928 Eh
Sum of electronic and thermal Energies -1301.726706 Eh
Sum of electronic and thermal Enthalpies -1301.725761 Eh
Sum of electronic and thermal Free Energies -1301.794799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8338 2.4049 3.5227 5.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6115 -122.3453 -122.2381 -3.7171 -4.8971 1.0013

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