GENERAL INFO

Title: 000241062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21ClO3
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: -1535.19094610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9439 -3.4526 -0.7506 4.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7020 -161.9098 -150.0182 0.2909 -3.2932 1.0609

JOB |

Energies

Energy Value Units
SCF Done: -1535.19088708 Eh
Zero-point correction 0.368286 Eh
Thermal correction to Energy 0.392812 Eh
Thermal correction to Enthalpy 0.393756 Eh
Thermal correction to Gibbs Free Energy 0.311590 Eh
Sum of electronic and zero-point Energies -1534.822602 Eh
Sum of electronic and thermal Energies -1534.798075 Eh
Sum of electronic and thermal Enthalpies -1534.797131 Eh
Sum of electronic and thermal Free Energies -1534.879297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8380 -3.4178 -1.0949 4.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8430 -160.7620 -150.0471 1.7433 -3.3856 -0.2735

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