GENERAL INFO

Title: 000252796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15Cl
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: -1306.16026259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1272 0.6343 0.0166 1.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0237 -118.2852 -151.2890 3.7277 0.0204 0.5125

JOB |

Energies

Energy Value Units
SCF Done: -1306.16024125 Eh
Zero-point correction 0.292972 Eh
Thermal correction to Energy 0.311319 Eh
Thermal correction to Enthalpy 0.312263 Eh
Thermal correction to Gibbs Free Energy 0.244344 Eh
Sum of electronic and zero-point Energies -1305.867269 Eh
Sum of electronic and thermal Energies -1305.848923 Eh
Sum of electronic and thermal Enthalpies -1305.847979 Eh
Sum of electronic and thermal Free Energies -1305.915898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0953 -0.6874 -0.0013 1.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4694 -118.6517 -151.2968 4.5463 0.0059 0.0510

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