GENERAL INFO

Title: 000215856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20FNO2
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: -887.486409157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5878 -0.2368 2.5414 2.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3603 -118.9014 -109.3786 2.6289 7.5375 -3.2558

JOB |

Energies

Energy Value Units
SCF Done: -887.486490580 Eh
Zero-point correction 0.322720 Eh
Thermal correction to Energy 0.341102 Eh
Thermal correction to Enthalpy 0.342046 Eh
Thermal correction to Gibbs Free Energy 0.273722 Eh
Sum of electronic and zero-point Energies -887.163771 Eh
Sum of electronic and thermal Energies -887.145389 Eh
Sum of electronic and thermal Enthalpies -887.144445 Eh
Sum of electronic and thermal Free Energies -887.212768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6258 0.2010 -2.5354 2.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9493 -120.1976 -108.6400 -4.3859 6.6571 1.6515

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