GENERAL INFO

Title: 000152077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 3 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: -838.981176001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9862 1.5798 0.0319 5.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6679 -99.2932 -92.2836 -0.4058 -0.0305 -0.1229

JOB |

Energies

Energy Value Units
SCF Done: -838.981174912 Eh
Zero-point correction 0.212349 Eh
Thermal correction to Energy 0.228053 Eh
Thermal correction to Enthalpy 0.228997 Eh
Thermal correction to Gibbs Free Energy 0.169463 Eh
Sum of electronic and zero-point Energies -838.768826 Eh
Sum of electronic and thermal Energies -838.753122 Eh
Sum of electronic and thermal Enthalpies -838.752178 Eh
Sum of electronic and thermal Free Energies -838.811712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9884 1.5733 -0.0078 5.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7629 -99.2716 -92.2815 0.2832 -0.0209 0.0110

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