GENERAL INFO

Title: 000191507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 3 N 2 O 5 P 1
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: -1514.45217963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2694 5.4418 -2.6625 6.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4426 -133.7713 -124.4429 -4.3427 2.3313 -6.9626

JOB |

Energies

Energy Value Units
SCF Done: -1514.45220346 Eh
Zero-point correction 0.247588 Eh
Thermal correction to Energy 0.270520 Eh
Thermal correction to Enthalpy 0.271464 Eh
Thermal correction to Gibbs Free Energy 0.194494 Eh
Sum of electronic and zero-point Energies -1514.204615 Eh
Sum of electronic and thermal Energies -1514.181683 Eh
Sum of electronic and thermal Enthalpies -1514.180739 Eh
Sum of electronic and thermal Free Energies -1514.257710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5935 -4.6499 -2.7031 6.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6287 -142.1837 -125.9683 -4.4737 -9.2283 0.6502

Report data Creative Commons License
This HTML file Creative Commons License