GENERAL INFO

Title: 000011289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 Cl 1 O 3
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: -1573.18146474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5227 5.0112 2.0634 5.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5601 -158.0941 -159.0608 8.7875 -14.5928 4.7724

JOB |

Energies

Energy Value Units
SCF Done: -1573.18140883 Eh
Zero-point correction 0.374768 Eh
Thermal correction to Energy 0.400381 Eh
Thermal correction to Enthalpy 0.401325 Eh
Thermal correction to Gibbs Free Energy 0.317062 Eh
Sum of electronic and zero-point Energies -1572.806641 Eh
Sum of electronic and thermal Energies -1572.781028 Eh
Sum of electronic and thermal Enthalpies -1572.780084 Eh
Sum of electronic and thermal Free Energies -1572.864347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0389 5.1308 1.8209 5.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2427 -156.9852 -159.1989 5.7350 -14.4307 6.8874

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