GENERAL INFO

Title: 000130440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 1 N 5 O 2
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: -950.460963436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7920 -2.7237 -2.4413 4.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3534 -113.2642 -113.3138 5.2167 -13.6011 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -950.460966110 Eh
Zero-point correction 0.256438 Eh
Thermal correction to Energy 0.273417 Eh
Thermal correction to Enthalpy 0.274361 Eh
Thermal correction to Gibbs Free Energy 0.210550 Eh
Sum of electronic and zero-point Energies -950.204528 Eh
Sum of electronic and thermal Energies -950.187550 Eh
Sum of electronic and thermal Enthalpies -950.186605 Eh
Sum of electronic and thermal Free Energies -950.250416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8410 -2.7752 -2.3451 4.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5080 -113.1817 -113.7027 5.3255 -13.2130 0.0372

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