GENERAL INFO

Title: 000055561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 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: -1266.96826734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6965 -2.2632 1.4232 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2205 -124.4209 -140.4181 8.4547 -5.1294 5.0695

JOB |

Energies

Energy Value Units
SCF Done: -1266.96822626 Eh
Zero-point correction 0.269226 Eh
Thermal correction to Energy 0.284763 Eh
Thermal correction to Enthalpy 0.285707 Eh
Thermal correction to Gibbs Free Energy 0.226474 Eh
Sum of electronic and zero-point Energies -1266.699000 Eh
Sum of electronic and thermal Energies -1266.683464 Eh
Sum of electronic and thermal Enthalpies -1266.682519 Eh
Sum of electronic and thermal Free Energies -1266.741752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0608 2.1461 1.3792 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6414 -120.6843 -140.1036 8.9132 5.5212 -4.0349

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