GENERAL INFO

Title: 000072212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 N 4 O 3
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: -931.030525919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3655 8.1051 0.6116 13.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3260 -103.7955 -105.0484 -4.8860 12.0568 3.3863

JOB |

Energies

Energy Value Units
SCF Done: -931.030642612 Eh
Zero-point correction 0.214434 Eh
Thermal correction to Energy 0.229889 Eh
Thermal correction to Enthalpy 0.230834 Eh
Thermal correction to Gibbs Free Energy 0.170333 Eh
Sum of electronic and zero-point Energies -930.816209 Eh
Sum of electronic and thermal Energies -930.800753 Eh
Sum of electronic and thermal Enthalpies -930.799809 Eh
Sum of electronic and thermal Free Energies -930.860309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5797 0.3727 -6.0718 13.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0245 -106.8229 -103.2031 14.1453 -0.7969 1.1697

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