GENERAL INFO

Title: 000020285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 3 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: -989.197689742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5574 -4.3525 0.5410 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5888 -106.4148 -108.4974 -4.4778 0.2828 12.8396

JOB |

Energies

Energy Value Units
SCF Done: -989.197808518 Eh
Zero-point correction 0.222590 Eh
Thermal correction to Energy 0.239318 Eh
Thermal correction to Enthalpy 0.240262 Eh
Thermal correction to Gibbs Free Energy 0.178952 Eh
Sum of electronic and zero-point Energies -988.975218 Eh
Sum of electronic and thermal Energies -988.958491 Eh
Sum of electronic and thermal Enthalpies -988.957547 Eh
Sum of electronic and thermal Free Energies -989.018856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4982 3.8553 0.7461 4.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5249 -116.1835 -100.8491 0.4978 2.6369 9.7179

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