GENERAL INFO

Title: 000020838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1000.52286320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9250 2.1891 -0.6572 2.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0856 -97.8169 -92.3155 3.1383 -2.3594 8.4715

JOB |

Energies

Energy Value Units
SCF Done: -1000.52287639 Eh
Zero-point correction 0.224887 Eh
Thermal correction to Energy 0.238002 Eh
Thermal correction to Enthalpy 0.238946 Eh
Thermal correction to Gibbs Free Energy 0.182288 Eh
Sum of electronic and zero-point Energies -1000.297989 Eh
Sum of electronic and thermal Energies -1000.284875 Eh
Sum of electronic and thermal Enthalpies -1000.283930 Eh
Sum of electronic and thermal Free Energies -1000.340589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9351 -2.0163 1.0676 2.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0227 -93.5928 -95.7445 -2.6682 2.8439 8.5539

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