GENERAL INFO

Title: 000100015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82332
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: -898.042165576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2960 1.5240 -1.8635 5.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3461 -99.6550 -98.8144 -3.8827 0.9138 -4.8380

JOB |

Energies

Energy Value Units
SCF Done: -898.042154130 Eh
Zero-point correction 0.230837 Eh
Thermal correction to Energy 0.247003 Eh
Thermal correction to Enthalpy 0.247947 Eh
Thermal correction to Gibbs Free Energy 0.185491 Eh
Sum of electronic and zero-point Energies -897.811317 Eh
Sum of electronic and thermal Energies -897.795151 Eh
Sum of electronic and thermal Enthalpies -897.794207 Eh
Sum of electronic and thermal Free Energies -897.856663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3294 -1.6184 1.6788 5.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3713 -99.0420 -99.4346 3.9961 -0.8633 -4.8065

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