GENERAL INFO

Title: 000176784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 O 1
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: -1150.61545398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2650 -0.6634 1.9480 3.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7048 -95.9092 -118.6386 -5.8572 8.7901 5.0244

JOB |

Energies

Energy Value Units
SCF Done: -1150.61543147 Eh
Zero-point correction 0.218899 Eh
Thermal correction to Energy 0.233252 Eh
Thermal correction to Enthalpy 0.234196 Eh
Thermal correction to Gibbs Free Energy 0.175769 Eh
Sum of electronic and zero-point Energies -1150.396532 Eh
Sum of electronic and thermal Energies -1150.382179 Eh
Sum of electronic and thermal Enthalpies -1150.381235 Eh
Sum of electronic and thermal Free Energies -1150.439662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2845 0.2370 -2.0134 3.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4583 -94.5489 -119.3286 3.0809 -8.5129 2.7889

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