GENERAL INFO

Title: 000237684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17Cl
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: -1231.24099999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5832 0.9493 -1.9989 2.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6573 -121.8477 -129.8266 -3.2872 -5.9343 1.6242

JOB |

Energies

Energy Value Units
SCF Done: -1231.24095857 Eh
Zero-point correction 0.303679 Eh
Thermal correction to Energy 0.321555 Eh
Thermal correction to Enthalpy 0.322500 Eh
Thermal correction to Gibbs Free Energy 0.255226 Eh
Sum of electronic and zero-point Energies -1230.937279 Eh
Sum of electronic and thermal Energies -1230.919403 Eh
Sum of electronic and thermal Enthalpies -1230.918459 Eh
Sum of electronic and thermal Free Energies -1230.985733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5889 1.1096 -1.9129 2.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8943 -122.2347 -129.5699 -2.5791 -5.7716 1.3482

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