GENERAL INFO

Title: 000281291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl
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: -1114.69903580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6531 1.9568 1.8166 2.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1383 -104.5324 -112.5323 6.8068 -0.5336 -7.9768

JOB |

Energies

Energy Value Units
SCF Done: -1114.69909521 Eh
Zero-point correction 0.243169 Eh
Thermal correction to Energy 0.257511 Eh
Thermal correction to Enthalpy 0.258455 Eh
Thermal correction to Gibbs Free Energy 0.200245 Eh
Sum of electronic and zero-point Energies -1114.455926 Eh
Sum of electronic and thermal Energies -1114.441585 Eh
Sum of electronic and thermal Enthalpies -1114.440640 Eh
Sum of electronic and thermal Free Energies -1114.498850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7858 -2.4550 0.9536 2.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4393 -109.5426 -106.8428 6.6627 2.4494 7.5577

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