GENERAL INFO

Title: 000006456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -1191.98908774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0953 -0.0183 -2.6635 2.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3237 -110.2360 -126.9993 0.0829 0.5677 -0.1089

JOB |

Energies

Energy Value Units
SCF Done: -1191.98904439 Eh
Zero-point correction 0.275567 Eh
Thermal correction to Energy 0.292170 Eh
Thermal correction to Enthalpy 0.293115 Eh
Thermal correction to Gibbs Free Energy 0.229547 Eh
Sum of electronic and zero-point Energies -1191.713478 Eh
Sum of electronic and thermal Energies -1191.696874 Eh
Sum of electronic and thermal Enthalpies -1191.695930 Eh
Sum of electronic and thermal Free Energies -1191.759498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 0.0000 -2.6653 2.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2856 -110.2566 -126.1132 -0.0850 0.0669 0.0226

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