GENERAL INFO

Title: 000289764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183129
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: -1225.74484912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8899 -0.6360 -1.4278 2.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4776 -101.0787 -125.0512 6.7401 -5.1551 1.9428

JOB |

Energies

Energy Value Units
SCF Done: -1225.74485317 Eh
Zero-point correction 0.222068 Eh
Thermal correction to Energy 0.237921 Eh
Thermal correction to Enthalpy 0.238866 Eh
Thermal correction to Gibbs Free Energy 0.177859 Eh
Sum of electronic and zero-point Energies -1225.522785 Eh
Sum of electronic and thermal Energies -1225.506932 Eh
Sum of electronic and thermal Enthalpies -1225.505988 Eh
Sum of electronic and thermal Free Energies -1225.566994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0616 0.1713 -1.3182 2.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1212 -98.1681 -125.5199 6.3284 4.2259 -1.9133

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