GENERAL INFO

Title: 000176135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 3 N 3 O 4
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: -1420.26968117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8652 -4.0281 -2.5546 4.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9969 -165.3532 -160.2430 -12.5156 -4.3015 6.2511

JOB |

Energies

Energy Value Units
SCF Done: -1420.26970683 Eh
Zero-point correction 0.310592 Eh
Thermal correction to Energy 0.335608 Eh
Thermal correction to Enthalpy 0.336552 Eh
Thermal correction to Gibbs Free Energy 0.253962 Eh
Sum of electronic and zero-point Energies -1419.959115 Eh
Sum of electronic and thermal Energies -1419.934099 Eh
Sum of electronic and thermal Enthalpies -1419.933155 Eh
Sum of electronic and thermal Free Energies -1420.015745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2805 -2.4690 3.9695 4.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1478 -168.4144 -156.1360 6.7748 -6.2274 -2.5458

Report data Creative Commons License
This HTML file Creative Commons License