GENERAL INFO

Title: 000094691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61595
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: -858.806590506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3076 0.5326 0.0225 5.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2013 -98.8389 -90.3141 1.3904 1.5819 -0.2671

JOB |

Energies

Energy Value Units
SCF Done: -858.806595738 Eh
Zero-point correction 0.200155 Eh
Thermal correction to Energy 0.216207 Eh
Thermal correction to Enthalpy 0.217151 Eh
Thermal correction to Gibbs Free Energy 0.154146 Eh
Sum of electronic and zero-point Energies -858.606440 Eh
Sum of electronic and thermal Energies -858.590389 Eh
Sum of electronic and thermal Enthalpies -858.589445 Eh
Sum of electronic and thermal Free Energies -858.652450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3026 0.5800 0.0414 5.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7855 -98.8134 -90.2833 1.3599 1.4084 0.1693

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