GENERAL INFO

Title: 000119584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 F 1 N 3 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: -1763.33749310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4772 -1.8518 -5.9534 6.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1776 -204.5104 -154.8755 -7.5248 -20.7537 -4.2763

JOB |

Energies

Energy Value Units
SCF Done: -1763.33756236 Eh
Zero-point correction 0.430741 Eh
Thermal correction to Energy 0.458976 Eh
Thermal correction to Enthalpy 0.459920 Eh
Thermal correction to Gibbs Free Energy 0.367945 Eh
Sum of electronic and zero-point Energies -1762.906822 Eh
Sum of electronic and thermal Energies -1762.878587 Eh
Sum of electronic and thermal Enthalpies -1762.877643 Eh
Sum of electronic and thermal Free Energies -1762.969618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9514 -0.9040 6.0351 6.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4216 -190.8482 -170.9765 0.4542 21.8598 -20.8635

Report data Creative Commons License
This HTML file Creative Commons License