GENERAL INFO

Title: 000130426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 1 N 5 O 1
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: -875.325249618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4562 3.4008 -0.4663 4.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1308 -102.2724 -108.0557 10.1485 1.2466 -1.5318

JOB |

Energies

Energy Value Units
SCF Done: -875.325237684 Eh
Zero-point correction 0.253008 Eh
Thermal correction to Energy 0.268680 Eh
Thermal correction to Enthalpy 0.269624 Eh
Thermal correction to Gibbs Free Energy 0.209086 Eh
Sum of electronic and zero-point Energies -875.072230 Eh
Sum of electronic and thermal Energies -875.056558 Eh
Sum of electronic and thermal Enthalpies -875.055614 Eh
Sum of electronic and thermal Free Energies -875.116152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4615 3.3825 -0.5516 4.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9680 -102.2882 -108.0119 9.5396 1.0395 -1.4155

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