GENERAL INFO

Title: 000245467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23ClO2
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: -1385.03334763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9841 -2.4750 1.7300 3.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1251 -138.3370 -146.2475 -9.0529 2.8347 -2.9324

JOB |

Energies

Energy Value Units
SCF Done: -1385.03345708 Eh
Zero-point correction 0.379603 Eh
Thermal correction to Energy 0.400943 Eh
Thermal correction to Enthalpy 0.401887 Eh
Thermal correction to Gibbs Free Energy 0.330083 Eh
Sum of electronic and zero-point Energies -1384.653854 Eh
Sum of electronic and thermal Energies -1384.632514 Eh
Sum of electronic and thermal Enthalpies -1384.631570 Eh
Sum of electronic and thermal Free Energies -1384.703374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9128 -1.8077 -2.4466 3.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8769 -141.7094 -143.5118 7.6913 6.8783 4.6943

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