GENERAL INFO

Title: 000198478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 F 3 N 2 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: -1211.76602837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5878 -1.4374 -1.3572 5.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6486 -150.7413 -125.9867 18.4569 10.4088 -1.2808

JOB |

Energies

Energy Value Units
SCF Done: -1211.76600904 Eh
Zero-point correction 0.253598 Eh
Thermal correction to Energy 0.274410 Eh
Thermal correction to Enthalpy 0.275354 Eh
Thermal correction to Gibbs Free Energy 0.199383 Eh
Sum of electronic and zero-point Energies -1211.512411 Eh
Sum of electronic and thermal Energies -1211.491599 Eh
Sum of electronic and thermal Enthalpies -1211.490655 Eh
Sum of electronic and thermal Free Energies -1211.566626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3480 -2.3156 1.0818 5.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6859 -145.0411 -126.2847 -25.5449 6.7873 -2.8591

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