GENERAL INFO

Title: 000102792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -689.330894170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9811 3.5499 -0.7464 4.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6747 -70.1211 -65.0503 5.1611 2.4896 -5.9564

JOB |

Energies

Energy Value Units
SCF Done: -689.330897140 Eh
Zero-point correction 0.165528 Eh
Thermal correction to Energy 0.179316 Eh
Thermal correction to Enthalpy 0.180260 Eh
Thermal correction to Gibbs Free Energy 0.123915 Eh
Sum of electronic and zero-point Energies -689.165370 Eh
Sum of electronic and thermal Energies -689.151581 Eh
Sum of electronic and thermal Enthalpies -689.150637 Eh
Sum of electronic and thermal Free Energies -689.206982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5556 3.6968 1.3591 4.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7665 -70.6863 -63.8701 -4.9056 2.8161 5.0683

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