GENERAL INFO

Title: 000278628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7ClO
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: -995.980719475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3549 0.7281 -0.9216 5.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8245 -76.6137 -89.8923 -4.2777 3.4187 -3.9812

JOB |

Energies

Energy Value Units
SCF Done: -995.980742531 Eh
Zero-point correction 0.151502 Eh
Thermal correction to Energy 0.161787 Eh
Thermal correction to Enthalpy 0.162731 Eh
Thermal correction to Gibbs Free Energy 0.114808 Eh
Sum of electronic and zero-point Energies -995.829241 Eh
Sum of electronic and thermal Energies -995.818955 Eh
Sum of electronic and thermal Enthalpies -995.818011 Eh
Sum of electronic and thermal Free Energies -995.865934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9582 2.2448 -0.6595 5.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4966 -80.7283 -89.0100 -6.9815 4.1643 -3.6933

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