GENERAL INFO

Title: 000186649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 1 N 3 O 4
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: -1029.36449694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0463 -2.2271 0.1944 2.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7395 -116.9430 -116.8572 -4.1597 -6.3831 7.2887

JOB |

Energies

Energy Value Units
SCF Done: -1029.36450843 Eh
Zero-point correction 0.256233 Eh
Thermal correction to Energy 0.274906 Eh
Thermal correction to Enthalpy 0.275851 Eh
Thermal correction to Gibbs Free Energy 0.207305 Eh
Sum of electronic and zero-point Energies -1029.108276 Eh
Sum of electronic and thermal Energies -1029.089602 Eh
Sum of electronic and thermal Enthalpies -1029.088658 Eh
Sum of electronic and thermal Free Energies -1029.157203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0502 0.4497 -2.1898 2.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3912 -112.1303 -120.8417 8.3034 -1.1548 -6.1786

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