GENERAL INFO

Title: 000232406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29ClO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1426.75942499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6623 0.7278 -1.7214 3.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1069 -144.5577 -157.2222 1.7215 -8.2416 4.5135

JOB |

Energies

Energy Value Units
SCF Done: -1426.75925439 Eh
Zero-point correction 0.452287 Eh
Thermal correction to Energy 0.476140 Eh
Thermal correction to Enthalpy 0.477084 Eh
Thermal correction to Gibbs Free Energy 0.397821 Eh
Sum of electronic and zero-point Energies -1426.306968 Eh
Sum of electronic and thermal Energies -1426.283114 Eh
Sum of electronic and thermal Enthalpies -1426.282170 Eh
Sum of electronic and thermal Free Energies -1426.361434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6775 0.9920 1.5593 3.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4833 -145.9877 -155.7103 -3.5119 -8.4668 -6.0674

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