GENERAL INFO

Title: 000021352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1441.53996771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0136 -2.8856 -0.3042 3.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5745 -142.5227 -146.2395 -18.7095 -1.4802 1.1638

JOB |

Energies

Energy Value Units
SCF Done: -1441.53997431 Eh
Zero-point correction 0.413877 Eh
Thermal correction to Energy 0.438558 Eh
Thermal correction to Enthalpy 0.439502 Eh
Thermal correction to Gibbs Free Energy 0.355729 Eh
Sum of electronic and zero-point Energies -1441.126097 Eh
Sum of electronic and thermal Energies -1441.101416 Eh
Sum of electronic and thermal Enthalpies -1441.100472 Eh
Sum of electronic and thermal Free Energies -1441.184245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3834 2.6049 0.1169 3.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3238 -137.0181 -146.5521 -14.6013 -1.6254 -1.3850

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