GENERAL INFO

Title: 000040521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1495.76631850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8127 0.1824 -1.2434 1.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8841 -159.3248 -135.6569 -11.2815 6.0734 6.6669

JOB |

Energies

Energy Value Units
SCF Done: -1495.76638258 Eh
Zero-point correction 0.282085 Eh
Thermal correction to Energy 0.304122 Eh
Thermal correction to Enthalpy 0.305067 Eh
Thermal correction to Gibbs Free Energy 0.228207 Eh
Sum of electronic and zero-point Energies -1495.484298 Eh
Sum of electronic and thermal Energies -1495.462260 Eh
Sum of electronic and thermal Enthalpies -1495.461316 Eh
Sum of electronic and thermal Free Energies -1495.538175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6244 -0.6106 1.2154 1.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0131 -163.4830 -134.2415 -1.5773 -2.4099 2.2791

Report data Creative Commons License
This HTML file Creative Commons License