GENERAL INFO

Title: 000148127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 Cl 1 O 2
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: -1537.31251160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3050 2.5803 -2.0963 4.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5189 -176.1486 -156.0583 4.4759 -16.0157 1.2579

JOB |

Energies

Energy Value Units
SCF Done: -1537.31250831 Eh
Zero-point correction 0.400999 Eh
Thermal correction to Energy 0.426185 Eh
Thermal correction to Enthalpy 0.427129 Eh
Thermal correction to Gibbs Free Energy 0.342299 Eh
Sum of electronic and zero-point Energies -1536.911509 Eh
Sum of electronic and thermal Energies -1536.886324 Eh
Sum of electronic and thermal Enthalpies -1536.885380 Eh
Sum of electronic and thermal Free Energies -1536.970209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0105 -2.8383 2.0664 4.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3528 -175.3846 -156.7090 -3.2084 15.7082 1.5757

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