GENERAL INFO

Title: 000091649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1134.36062654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2509 2.7982 0.4209 10.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8061 -115.7114 -119.7503 7.2366 10.5110 -1.7811

JOB |

Energies

Energy Value Units
SCF Done: -1134.36071662 Eh
Zero-point correction 0.215474 Eh
Thermal correction to Energy 0.235015 Eh
Thermal correction to Enthalpy 0.235959 Eh
Thermal correction to Gibbs Free Energy 0.166333 Eh
Sum of electronic and zero-point Energies -1134.145242 Eh
Sum of electronic and thermal Energies -1134.125702 Eh
Sum of electronic and thermal Enthalpies -1134.124758 Eh
Sum of electronic and thermal Free Energies -1134.194383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3643 -2.3835 0.0352 10.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8640 -120.0918 -115.4205 -10.5622 1.0596 1.1586

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