GENERAL INFO

Title: 000075632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -883.978494229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1807 0.2884 1.8238 2.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1960 -67.3231 -82.2126 -1.7728 -9.0040 -2.4144

JOB |

Energies

Energy Value Units
SCF Done: -883.978493247 Eh
Zero-point correction 0.163741 Eh
Thermal correction to Energy 0.173394 Eh
Thermal correction to Enthalpy 0.174338 Eh
Thermal correction to Gibbs Free Energy 0.127428 Eh
Sum of electronic and zero-point Energies -883.814752 Eh
Sum of electronic and thermal Energies -883.805099 Eh
Sum of electronic and thermal Enthalpies -883.804155 Eh
Sum of electronic and thermal Free Energies -883.851065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2919 0.1955 1.6953 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0999 -67.1485 -80.9389 -1.2461 -8.2490 -1.7476

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