GENERAL INFO

Title: 000258397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12FNO3
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: -653.465886082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2293 0.6496 3.0868 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4050 -66.0549 -75.1247 2.0597 11.4965 -3.9362

JOB |

Energies

Energy Value Units
SCF Done: -653.465829144 Eh
Zero-point correction 0.189461 Eh
Thermal correction to Energy 0.203074 Eh
Thermal correction to Enthalpy 0.204018 Eh
Thermal correction to Gibbs Free Energy 0.148643 Eh
Sum of electronic and zero-point Energies -653.276368 Eh
Sum of electronic and thermal Energies -653.262755 Eh
Sum of electronic and thermal Enthalpies -653.261811 Eh
Sum of electronic and thermal Free Energies -653.317186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0715 -0.4992 -3.1224 3.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0922 -65.4247 -77.9664 -1.1391 -10.9245 -2.3015

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