GENERAL INFO

Title: 000233846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl
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: -1076.62861313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6884 -1.1201 0.2565 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4734 -98.7071 -104.7595 -0.2278 3.4316 -4.7646

JOB |

Energies

Energy Value Units
SCF Done: -1076.62865873 Eh
Zero-point correction 0.236962 Eh
Thermal correction to Energy 0.250601 Eh
Thermal correction to Enthalpy 0.251545 Eh
Thermal correction to Gibbs Free Energy 0.195857 Eh
Sum of electronic and zero-point Energies -1076.391697 Eh
Sum of electronic and thermal Energies -1076.378057 Eh
Sum of electronic and thermal Enthalpies -1076.377113 Eh
Sum of electronic and thermal Free Energies -1076.432801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7509 0.9909 0.0164 2.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2344 -96.4518 -107.0324 -0.0335 -3.0899 -2.5027

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