GENERAL INFO

Title: 000248273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150679
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: -1426.65238318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1578 -0.6049 1.5083 1.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4310 -151.8985 -147.5028 12.6810 -8.9303 3.7370

JOB |

Energies

Energy Value Units
SCF Done: -1426.65240914 Eh
Zero-point correction 0.451862 Eh
Thermal correction to Energy 0.475688 Eh
Thermal correction to Enthalpy 0.476632 Eh
Thermal correction to Gibbs Free Energy 0.400043 Eh
Sum of electronic and zero-point Energies -1426.200548 Eh
Sum of electronic and thermal Energies -1426.176721 Eh
Sum of electronic and thermal Enthalpies -1426.175777 Eh
Sum of electronic and thermal Free Energies -1426.252366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0804 -0.9506 -1.3241 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3135 -155.1217 -146.2064 -15.9367 -6.0387 -2.6939

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