GENERAL INFO

Title: 000150550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 Cl 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: -1266.97781005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5803 -1.8188 -1.7718 2.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4383 -120.6410 -142.3873 -9.1658 -9.3811 -6.7188

JOB |

Energies

Energy Value Units
SCF Done: -1266.97776578 Eh
Zero-point correction 0.269179 Eh
Thermal correction to Energy 0.284878 Eh
Thermal correction to Enthalpy 0.285822 Eh
Thermal correction to Gibbs Free Energy 0.225764 Eh
Sum of electronic and zero-point Energies -1266.708586 Eh
Sum of electronic and thermal Energies -1266.692888 Eh
Sum of electronic and thermal Enthalpies -1266.691944 Eh
Sum of electronic and thermal Free Energies -1266.752001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8472 1.6817 -1.6449 2.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1729 -118.2172 -141.1209 -8.9163 9.6215 5.9592

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