GENERAL INFO

Title: 000208003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 Cl 1 O 2
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: -1498.08929878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6800 0.1080 -3.6229 5.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3174 -150.5282 -147.6707 5.2430 -14.9374 4.6168

JOB |

Energies

Energy Value Units
SCF Done: -1498.08935772 Eh
Zero-point correction 0.372094 Eh
Thermal correction to Energy 0.396039 Eh
Thermal correction to Enthalpy 0.396983 Eh
Thermal correction to Gibbs Free Energy 0.315343 Eh
Sum of electronic and zero-point Energies -1497.717264 Eh
Sum of electronic and thermal Energies -1497.693319 Eh
Sum of electronic and thermal Enthalpies -1497.692374 Eh
Sum of electronic and thermal Free Energies -1497.774014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4143 0.9841 -3.7489 5.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3309 -149.2353 -147.1789 -2.1227 -15.9553 -0.2700

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