GENERAL INFO

Title: 000027430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 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: -1479.60392057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8372 1.4525 -0.7423 1.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6788 -157.1285 -149.2482 -18.5466 4.4841 7.3074

JOB |

Energies

Energy Value Units
SCF Done: -1479.60389839 Eh
Zero-point correction 0.420985 Eh
Thermal correction to Energy 0.446388 Eh
Thermal correction to Enthalpy 0.447332 Eh
Thermal correction to Gibbs Free Energy 0.362056 Eh
Sum of electronic and zero-point Energies -1479.182913 Eh
Sum of electronic and thermal Energies -1479.157510 Eh
Sum of electronic and thermal Enthalpies -1479.156566 Eh
Sum of electronic and thermal Free Energies -1479.241842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 -1.5518 0.3277 1.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9633 -158.0833 -146.1527 18.4323 0.6750 3.9627

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