GENERAL INFO

Title: 000129916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 1 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: -803.501506920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5923 0.2024 0.9410 1.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6574 -73.0340 -87.3316 -10.5130 -1.3579 4.4291

JOB |

Energies

Energy Value Units
SCF Done: -803.501517544 Eh
Zero-point correction 0.183259 Eh
Thermal correction to Energy 0.198253 Eh
Thermal correction to Enthalpy 0.199197 Eh
Thermal correction to Gibbs Free Energy 0.140739 Eh
Sum of electronic and zero-point Energies -803.318259 Eh
Sum of electronic and thermal Energies -803.303265 Eh
Sum of electronic and thermal Enthalpies -803.302320 Eh
Sum of electronic and thermal Free Energies -803.360779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5561 0.2027 -0.9628 1.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6873 -75.3177 -86.9772 12.4642 -2.4970 -4.6990

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