GENERAL INFO

Title: 000033039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -898.059692501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8255 -3.2861 -2.9393 5.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7917 -97.6685 -97.7786 9.2233 14.2153 4.3470

JOB |

Energies

Energy Value Units
SCF Done: -898.059639230 Eh
Zero-point correction 0.230183 Eh
Thermal correction to Energy 0.246420 Eh
Thermal correction to Enthalpy 0.247364 Eh
Thermal correction to Gibbs Free Energy 0.185827 Eh
Sum of electronic and zero-point Energies -897.829457 Eh
Sum of electronic and thermal Energies -897.813220 Eh
Sum of electronic and thermal Enthalpies -897.812276 Eh
Sum of electronic and thermal Free Energies -897.873812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1890 3.5518 3.3594 5.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9728 -97.2608 -96.3804 -4.1287 -11.9266 5.7641

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