GENERAL INFO

Title: 000253115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29ClO2
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: -1426.75999876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5109 1.9797 3.4104 4.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3316 -153.9841 -149.1724 -4.6059 12.4551 -2.0106

JOB |

Energies

Energy Value Units
SCF Done: -1426.76000016 Eh
Zero-point correction 0.452649 Eh
Thermal correction to Energy 0.476145 Eh
Thermal correction to Enthalpy 0.477089 Eh
Thermal correction to Gibbs Free Energy 0.400895 Eh
Sum of electronic and zero-point Energies -1426.307351 Eh
Sum of electronic and thermal Energies -1426.283855 Eh
Sum of electronic and thermal Enthalpies -1426.282911 Eh
Sum of electronic and thermal Free Energies -1426.359105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5346 1.9895 -3.3870 4.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7472 -153.8557 -149.1272 3.5624 13.6951 1.9315

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