GENERAL INFO

Title: 000208666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 3 O 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: -2072.90074716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6384 2.8338 -1.0413 3.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3767 -147.0171 -127.6714 -5.0551 -11.9472 -4.0592

JOB |

Energies

Energy Value Units
SCF Done: -2072.90075017 Eh
Zero-point correction 0.263237 Eh
Thermal correction to Energy 0.283428 Eh
Thermal correction to Enthalpy 0.284372 Eh
Thermal correction to Gibbs Free Energy 0.211538 Eh
Sum of electronic and zero-point Energies -2072.637513 Eh
Sum of electronic and thermal Energies -2072.617322 Eh
Sum of electronic and thermal Enthalpies -2072.616378 Eh
Sum of electronic and thermal Free Energies -2072.689212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9509 -2.8407 0.7404 3.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2885 -142.3293 -129.5398 5.2696 12.6946 -4.8885

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