GENERAL INFO

Title: 000183190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 Cl 1 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: -1537.17901211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0571 0.2383 1.2906 2.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7367 -154.6708 -180.6960 12.4572 -7.1101 3.5480

JOB |

Energies

Energy Value Units
SCF Done: -1537.17888409 Eh
Zero-point correction 0.392679 Eh
Thermal correction to Energy 0.414455 Eh
Thermal correction to Enthalpy 0.415399 Eh
Thermal correction to Gibbs Free Energy 0.341763 Eh
Sum of electronic and zero-point Energies -1536.786205 Eh
Sum of electronic and thermal Energies -1536.764429 Eh
Sum of electronic and thermal Enthalpies -1536.763485 Eh
Sum of electronic and thermal Free Energies -1536.837121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0988 0.0094 -1.2436 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8112 -153.8012 -180.2220 -12.6691 5.7265 5.8262

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