GENERAL INFO

Title: 000195066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 1 N 1 O 7
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: -1144.29945817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2800 -2.0966 -0.8978 3.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3302 -110.3302 -115.0927 -2.3511 7.2165 5.1963

JOB |

Energies

Energy Value Units
SCF Done: -1144.29947628 Eh
Zero-point correction 0.233628 Eh
Thermal correction to Energy 0.254217 Eh
Thermal correction to Enthalpy 0.255161 Eh
Thermal correction to Gibbs Free Energy 0.181366 Eh
Sum of electronic and zero-point Energies -1144.065848 Eh
Sum of electronic and thermal Energies -1144.045260 Eh
Sum of electronic and thermal Enthalpies -1144.044315 Eh
Sum of electronic and thermal Free Energies -1144.118110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3835 0.5581 2.0997 3.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8354 -111.2774 -108.7369 -0.1485 -4.5545 2.2153

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