GENERAL INFO

Title: 000159498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 1 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: -973.183808592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0133 -6.0480 -2.6117 7.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0034 -103.3579 -106.1917 17.7139 13.2841 3.0043

JOB |

Energies

Energy Value Units
SCF Done: -973.183709712 Eh
Zero-point correction 0.232551 Eh
Thermal correction to Energy 0.250484 Eh
Thermal correction to Enthalpy 0.251429 Eh
Thermal correction to Gibbs Free Energy 0.185571 Eh
Sum of electronic and zero-point Energies -972.951158 Eh
Sum of electronic and thermal Energies -972.933225 Eh
Sum of electronic and thermal Enthalpies -972.932281 Eh
Sum of electronic and thermal Free Energies -972.998139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7473 5.9076 3.1673 7.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8160 -103.8062 -104.6838 -15.3605 -12.8163 3.7392

Report data Creative Commons License
This HTML file Creative Commons License