GENERAL INFO

Title: 000122619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 5 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: -986.338743890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9572 -0.8592 2.1972 2.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1644 -116.0046 -115.9887 12.0325 5.6035 -5.5464

JOB |

Energies

Energy Value Units
SCF Done: -986.338700249 Eh
Zero-point correction 0.231465 Eh
Thermal correction to Energy 0.248264 Eh
Thermal correction to Enthalpy 0.249208 Eh
Thermal correction to Gibbs Free Energy 0.185316 Eh
Sum of electronic and zero-point Energies -986.107236 Eh
Sum of electronic and thermal Energies -986.090436 Eh
Sum of electronic and thermal Enthalpies -986.089492 Eh
Sum of electronic and thermal Free Energies -986.153384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9814 0.7034 2.2417 2.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7750 -117.4078 -115.6374 12.0196 -3.8006 5.7018

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