GENERAL INFO

Title: 000125744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 N 2 O 5
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: -933.929473528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7249 -1.1185 -0.4270 7.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1948 -110.3174 -100.6711 -7.5637 2.8203 -3.0521

JOB |

Energies

Energy Value Units
SCF Done: -933.929463432 Eh
Zero-point correction 0.205008 Eh
Thermal correction to Energy 0.221602 Eh
Thermal correction to Enthalpy 0.222546 Eh
Thermal correction to Gibbs Free Energy 0.158349 Eh
Sum of electronic and zero-point Energies -933.724456 Eh
Sum of electronic and thermal Energies -933.707861 Eh
Sum of electronic and thermal Enthalpies -933.706917 Eh
Sum of electronic and thermal Free Energies -933.771114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7462 -1.0063 0.3052 7.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5123 -109.8853 -101.1613 7.1157 2.4980 4.0674

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