GENERAL INFO

Title: 000185832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 3 N 2 O 5
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: -1555.66279544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8353 -1.6739 -5.5700 9.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1436 -138.7346 -184.0194 4.4919 -3.0338 -4.3280

JOB |

Energies

Energy Value Units
SCF Done: -1555.66270828 Eh
Zero-point correction 0.340860 Eh
Thermal correction to Energy 0.367219 Eh
Thermal correction to Enthalpy 0.368163 Eh
Thermal correction to Gibbs Free Energy 0.282424 Eh
Sum of electronic and zero-point Energies -1555.321849 Eh
Sum of electronic and thermal Energies -1555.295489 Eh
Sum of electronic and thermal Enthalpies -1555.294545 Eh
Sum of electronic and thermal Free Energies -1555.380284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2890 2.9208 -4.2395 9.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5947 -143.8880 -178.1800 1.7679 5.3837 15.3497

Report data Creative Commons License
This HTML file Creative Commons License