GENERAL INFO

Title: 000277235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174042
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: -1302.00729532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1344 3.5531 -2.3867 4.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4934 -123.9844 -127.1786 -6.3719 8.0861 1.7161

JOB |

Energies

Energy Value Units
SCF Done: -1302.00730660 Eh
Zero-point correction 0.246305 Eh
Thermal correction to Energy 0.264253 Eh
Thermal correction to Enthalpy 0.265197 Eh
Thermal correction to Gibbs Free Energy 0.197733 Eh
Sum of electronic and zero-point Energies -1301.761001 Eh
Sum of electronic and thermal Energies -1301.743054 Eh
Sum of electronic and thermal Enthalpies -1301.742110 Eh
Sum of electronic and thermal Free Energies -1301.809574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 2.6243 -3.3840 4.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3413 -126.5956 -124.2657 10.2063 -5.9459 1.4281

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