GENERAL INFO

Title: 000298651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187329
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: -1268.10709656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3890 1.6144 -1.9508 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8224 -122.4834 -138.0770 -0.5759 -5.0188 -1.5816

JOB |

Energies

Energy Value Units
SCF Done: -1268.10710738 Eh
Zero-point correction 0.288080 Eh
Thermal correction to Energy 0.305576 Eh
Thermal correction to Enthalpy 0.306520 Eh
Thermal correction to Gibbs Free Energy 0.241045 Eh
Sum of electronic and zero-point Energies -1267.819027 Eh
Sum of electronic and thermal Energies -1267.801532 Eh
Sum of electronic and thermal Enthalpies -1267.800587 Eh
Sum of electronic and thermal Free Energies -1267.866062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2685 2.0460 -1.5180 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7624 -121.9735 -137.5523 0.2425 -4.8200 1.9299

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