GENERAL INFO

Title: 000264449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClO2
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: -1225.75075779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4754 -0.8197 1.6233 3.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1234 -93.1828 -127.1667 -3.2363 -1.5003 -7.3352

JOB |

Energies

Energy Value Units
SCF Done: -1225.75077960 Eh
Zero-point correction 0.220918 Eh
Thermal correction to Energy 0.236134 Eh
Thermal correction to Enthalpy 0.237079 Eh
Thermal correction to Gibbs Free Energy 0.176903 Eh
Sum of electronic and zero-point Energies -1225.529862 Eh
Sum of electronic and thermal Energies -1225.514645 Eh
Sum of electronic and thermal Enthalpies -1225.513701 Eh
Sum of electronic and thermal Free Energies -1225.573877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5902 0.4724 -1.5828 3.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8174 -92.7473 -127.1492 0.1558 2.9065 -6.9587

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