GENERAL INFO

Title: 000051345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 O 3
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: -1499.50941719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 0.5707 -2.5433 3.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2755 -156.9489 -154.5759 26.8916 -12.2983 4.6540

JOB |

Energies

Energy Value Units
SCF Done: -1499.50942693 Eh
Zero-point correction 0.406566 Eh
Thermal correction to Energy 0.432862 Eh
Thermal correction to Enthalpy 0.433807 Eh
Thermal correction to Gibbs Free Energy 0.345027 Eh
Sum of electronic and zero-point Energies -1499.102861 Eh
Sum of electronic and thermal Energies -1499.076565 Eh
Sum of electronic and thermal Enthalpies -1499.075620 Eh
Sum of electronic and thermal Free Energies -1499.164400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8244 0.4301 2.5107 3.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7996 -155.1668 -156.0863 -25.4838 -14.7555 -5.9934

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