GENERAL INFO

Title: 000222126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25ClO3
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: -1499.52697865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1501 -0.4156 0.8863 2.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5959 -166.1860 -153.2383 6.2254 -11.0305 1.5951

JOB |

Energies

Energy Value Units
SCF Done: -1499.52693905 Eh
Zero-point correction 0.408433 Eh
Thermal correction to Energy 0.433574 Eh
Thermal correction to Enthalpy 0.434518 Eh
Thermal correction to Gibbs Free Energy 0.349481 Eh
Sum of electronic and zero-point Energies -1499.118506 Eh
Sum of electronic and thermal Energies -1499.093365 Eh
Sum of electronic and thermal Enthalpies -1499.092421 Eh
Sum of electronic and thermal Free Energies -1499.177458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1238 -0.9956 -0.2778 2.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1043 -159.4332 -158.3827 -14.8826 -2.6980 6.6884

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