GENERAL INFO

Title: 000183201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113536
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: -1537.17593411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2312 0.2782 1.0444 3.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7586 -161.3844 -174.9966 15.7748 5.7355 -3.0279

JOB |

Energies

Energy Value Units
SCF Done: -1537.17598505 Eh
Zero-point correction 0.392548 Eh
Thermal correction to Energy 0.414445 Eh
Thermal correction to Enthalpy 0.415389 Eh
Thermal correction to Gibbs Free Energy 0.341651 Eh
Sum of electronic and zero-point Energies -1536.783437 Eh
Sum of electronic and thermal Energies -1536.761540 Eh
Sum of electronic and thermal Enthalpies -1536.760596 Eh
Sum of electronic and thermal Free Energies -1536.834335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2557 -0.5539 -0.8371 3.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8795 -160.0141 -174.9092 -16.3335 -3.5396 -4.7600

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