GENERAL INFO

Title: 000176044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -842.732208896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3053 0.7744 -1.5249 2.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5019 -88.5867 -90.8471 -2.7606 -13.5773 6.5422

JOB |

Energies

Energy Value Units
SCF Done: -842.732203357 Eh
Zero-point correction 0.210362 Eh
Thermal correction to Energy 0.227215 Eh
Thermal correction to Enthalpy 0.228159 Eh
Thermal correction to Gibbs Free Energy 0.164167 Eh
Sum of electronic and zero-point Energies -842.521841 Eh
Sum of electronic and thermal Energies -842.504988 Eh
Sum of electronic and thermal Enthalpies -842.504044 Eh
Sum of electronic and thermal Free Energies -842.568037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1330 1.3375 1.3784 2.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9242 -90.2995 -90.6061 1.1444 -14.6253 -3.9826

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