GENERAL INFO

Title: 000025675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 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: -1575.34194788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8459 -0.8179 0.5680 2.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0124 -189.6437 -165.2916 -6.2498 5.9905 4.4115

JOB |

Energies

Energy Value Units
SCF Done: -1575.34206579 Eh
Zero-point correction 0.408029 Eh
Thermal correction to Energy 0.432561 Eh
Thermal correction to Enthalpy 0.433505 Eh
Thermal correction to Gibbs Free Energy 0.349741 Eh
Sum of electronic and zero-point Energies -1574.934036 Eh
Sum of electronic and thermal Energies -1574.909505 Eh
Sum of electronic and thermal Enthalpies -1574.908561 Eh
Sum of electronic and thermal Free Energies -1574.992325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5087 -1.3916 -0.4317 2.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7094 -183.2478 -165.0587 13.0600 5.9745 -0.5137

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