GENERAL INFO

Title: 000176549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 F 1 N 1 O 3
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: -1496.94631689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3769 -4.7122 5.0675 7.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3736 -133.2920 -152.1549 3.0978 7.7743 1.6521

JOB |

Energies

Energy Value Units
SCF Done: -1496.94632842 Eh
Zero-point correction 0.304575 Eh
Thermal correction to Energy 0.326525 Eh
Thermal correction to Enthalpy 0.327469 Eh
Thermal correction to Gibbs Free Energy 0.252057 Eh
Sum of electronic and zero-point Energies -1496.641753 Eh
Sum of electronic and thermal Energies -1496.619803 Eh
Sum of electronic and thermal Enthalpies -1496.618859 Eh
Sum of electronic and thermal Free Energies -1496.694272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9622 6.9324 -1.2768 7.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8405 -138.0506 -143.8633 4.4171 -8.9025 7.5993

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