GENERAL INFO

Title: 000222633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23ClO3
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: -1422.14754343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2454 0.1667 1.2647 4.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3081 -138.7008 -143.7340 0.7514 8.2162 -1.5122

JOB |

Energies

Energy Value Units
SCF Done: -1422.14732788 Eh
Zero-point correction 0.375191 Eh
Thermal correction to Energy 0.396805 Eh
Thermal correction to Enthalpy 0.397749 Eh
Thermal correction to Gibbs Free Energy 0.322654 Eh
Sum of electronic and zero-point Energies -1421.772137 Eh
Sum of electronic and thermal Energies -1421.750523 Eh
Sum of electronic and thermal Enthalpies -1421.749579 Eh
Sum of electronic and thermal Free Energies -1421.824674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3003 -1.0147 -0.3635 4.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6097 -142.2059 -139.0854 -5.4997 -2.9230 -2.0229

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