GENERAL INFO

Title: 000256724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14FNO2
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: -655.566103115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4475 4.8827 0.5813 5.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1445 -88.6970 -86.3196 0.7803 -0.4828 -3.0636

JOB |

Energies

Energy Value Units
SCF Done: -655.566054668 Eh
Zero-point correction 0.216382 Eh
Thermal correction to Energy 0.231835 Eh
Thermal correction to Enthalpy 0.232780 Eh
Thermal correction to Gibbs Free Energy 0.172700 Eh
Sum of electronic and zero-point Energies -655.349673 Eh
Sum of electronic and thermal Energies -655.334219 Eh
Sum of electronic and thermal Enthalpies -655.333275 Eh
Sum of electronic and thermal Free Energies -655.393355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1558 -4.6509 0.0262 5.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2081 -89.3025 -85.2441 4.3169 2.1607 2.7902

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