GENERAL INFO

Title: 000278146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1114.69965796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4308 -0.0363 1.8866 1.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8819 -102.9426 -113.2088 -2.3381 1.4071 1.3808

JOB |

Energies

Energy Value Units
SCF Done: -1114.69966987 Eh
Zero-point correction 0.242982 Eh
Thermal correction to Energy 0.257316 Eh
Thermal correction to Enthalpy 0.258260 Eh
Thermal correction to Gibbs Free Energy 0.198983 Eh
Sum of electronic and zero-point Energies -1114.456688 Eh
Sum of electronic and thermal Energies -1114.442354 Eh
Sum of electronic and thermal Enthalpies -1114.441410 Eh
Sum of electronic and thermal Free Energies -1114.500687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7284 -0.4987 1.7225 1.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1445 -104.0122 -111.8334 -1.7178 -2.8893 1.5157

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