GENERAL INFO

Title: 000072213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45992
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: -950.447242045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5378 2.1393 1.7259 2.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1589 -110.1014 -117.6002 24.3015 3.6712 -0.0461

JOB |

Energies

Energy Value Units
SCF Done: -950.447210049 Eh
Zero-point correction 0.255258 Eh
Thermal correction to Energy 0.271780 Eh
Thermal correction to Enthalpy 0.272724 Eh
Thermal correction to Gibbs Free Energy 0.209256 Eh
Sum of electronic and zero-point Energies -950.191952 Eh
Sum of electronic and thermal Energies -950.175430 Eh
Sum of electronic and thermal Enthalpies -950.174486 Eh
Sum of electronic and thermal Free Energies -950.237954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5937 1.9739 1.8959 2.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2624 -110.8700 -117.8225 23.4342 5.2925 0.2508

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