GENERAL INFO

Title: 000170720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 O 2
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: -1033.05619316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6338 0.4419 -1.3473 2.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1382 -97.1786 -88.7149 -10.0872 -8.2057 0.8086

JOB |

Energies

Energy Value Units
SCF Done: -1033.05618845 Eh
Zero-point correction 0.148550 Eh
Thermal correction to Energy 0.160045 Eh
Thermal correction to Enthalpy 0.160989 Eh
Thermal correction to Gibbs Free Energy 0.109563 Eh
Sum of electronic and zero-point Energies -1032.907639 Eh
Sum of electronic and thermal Energies -1032.896144 Eh
Sum of electronic and thermal Enthalpies -1032.895199 Eh
Sum of electronic and thermal Free Energies -1032.946625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6954 -0.5478 -1.1756 2.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0291 -96.2145 -87.4592 -11.0951 8.0194 -1.9874

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