GENERAL INFO

Title: 000101507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -914.053144512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0755 -7.5667 -3.4243 8.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3474 -113.1885 -94.1402 -16.4645 2.4844 5.2508

JOB |

Energies

Energy Value Units
SCF Done: -914.053131129 Eh
Zero-point correction 0.217586 Eh
Thermal correction to Energy 0.233895 Eh
Thermal correction to Enthalpy 0.234839 Eh
Thermal correction to Gibbs Free Energy 0.173029 Eh
Sum of electronic and zero-point Energies -913.835545 Eh
Sum of electronic and thermal Energies -913.819236 Eh
Sum of electronic and thermal Enthalpies -913.818292 Eh
Sum of electronic and thermal Free Energies -913.880102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3577 7.2088 3.9704 8.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3973 -114.8900 -93.7858 17.2558 -0.7930 2.1874

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