GENERAL INFO

Title: 000028773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1039.77907081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0882 -0.1162 -0.0436 3.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5254 -91.6502 -106.7003 0.2585 -0.1126 0.7813

JOB |

Energies

Energy Value Units
SCF Done: -1039.77906552 Eh
Zero-point correction 0.251337 Eh
Thermal correction to Energy 0.266296 Eh
Thermal correction to Enthalpy 0.267240 Eh
Thermal correction to Gibbs Free Energy 0.207775 Eh
Sum of electronic and zero-point Energies -1039.527729 Eh
Sum of electronic and thermal Energies -1039.512769 Eh
Sum of electronic and thermal Enthalpies -1039.511825 Eh
Sum of electronic and thermal Free Energies -1039.571290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0883 0.1124 -0.0457 3.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5366 -91.6778 -106.6660 0.1334 0.1511 -1.0570

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