GENERAL INFO

Title: 000111006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88707
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: -1192.00150440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0645 -2.4702 -0.5752 2.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5709 -128.0207 -117.3628 -2.7798 -1.9631 -5.6592

JOB |

Energies

Energy Value Units
SCF Done: -1192.00147237 Eh
Zero-point correction 0.276291 Eh
Thermal correction to Energy 0.292803 Eh
Thermal correction to Enthalpy 0.293748 Eh
Thermal correction to Gibbs Free Energy 0.229238 Eh
Sum of electronic and zero-point Energies -1191.725182 Eh
Sum of electronic and thermal Energies -1191.708669 Eh
Sum of electronic and thermal Enthalpies -1191.707725 Eh
Sum of electronic and thermal Free Energies -1191.772235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2049 -2.2666 0.9882 2.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6152 -128.2033 -115.7780 -4.0867 0.1277 3.2272

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