GENERAL INFO

Title: 000237685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15Cl
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: -1268.12993959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2295 -1.4774 2.2735 2.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7144 -128.5466 -134.9442 -6.9549 -0.3947 5.6042

JOB |

Energies

Energy Value Units
SCF Done: -1268.12995452 Eh
Zero-point correction 0.289544 Eh
Thermal correction to Energy 0.306506 Eh
Thermal correction to Enthalpy 0.307450 Eh
Thermal correction to Gibbs Free Energy 0.243581 Eh
Sum of electronic and zero-point Energies -1267.840410 Eh
Sum of electronic and thermal Energies -1267.823449 Eh
Sum of electronic and thermal Enthalpies -1267.822504 Eh
Sum of electronic and thermal Free Energies -1267.886374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2392 -2.4848 1.0823 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2697 -134.8587 -128.0245 -5.4030 -3.7978 4.5504

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