GENERAL INFO

Title: 000171187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 F 1 N 1 O 1
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: -1501.24927604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3352 2.3331 -1.6874 4.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8111 -138.7859 -158.1479 -5.5336 -1.4527 -4.2964

JOB |

Energies

Energy Value Units
SCF Done: -1501.24921109 Eh
Zero-point correction 0.365522 Eh
Thermal correction to Energy 0.388573 Eh
Thermal correction to Enthalpy 0.389517 Eh
Thermal correction to Gibbs Free Energy 0.308437 Eh
Sum of electronic and zero-point Energies -1500.883690 Eh
Sum of electronic and thermal Energies -1500.860638 Eh
Sum of electronic and thermal Enthalpies -1500.859694 Eh
Sum of electronic and thermal Free Energies -1500.940774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3445 2.6844 1.0112 4.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2507 -137.9056 -158.9128 6.1472 -2.2333 -1.0637

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