GENERAL INFO

Title: 000094621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 N 2 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: -858.817578252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7022 -1.7989 -0.7569 5.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1259 -107.3728 -90.3056 8.1229 5.5934 4.7645

JOB |

Energies

Energy Value Units
SCF Done: -858.817578838 Eh
Zero-point correction 0.200825 Eh
Thermal correction to Energy 0.216648 Eh
Thermal correction to Enthalpy 0.217592 Eh
Thermal correction to Gibbs Free Energy 0.154741 Eh
Sum of electronic and zero-point Energies -858.616754 Eh
Sum of electronic and thermal Energies -858.600931 Eh
Sum of electronic and thermal Enthalpies -858.599987 Eh
Sum of electronic and thermal Free Energies -858.662838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6078 1.8820 1.0690 5.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9395 -107.8127 -90.5692 -7.7509 -6.5186 3.5697

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