GENERAL INFO

Title: 000041997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 F 1 N 2 O 1
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: -752.292411579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 0.9141 4.2351 4.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0657 -95.4675 -103.0939 0.5068 6.7102 3.9516

JOB |

Energies

Energy Value Units
SCF Done: -752.292406872 Eh
Zero-point correction 0.293169 Eh
Thermal correction to Energy 0.310685 Eh
Thermal correction to Enthalpy 0.311629 Eh
Thermal correction to Gibbs Free Energy 0.247211 Eh
Sum of electronic and zero-point Energies -751.999238 Eh
Sum of electronic and thermal Energies -751.981722 Eh
Sum of electronic and thermal Enthalpies -751.980778 Eh
Sum of electronic and thermal Free Energies -752.045196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6084 -3.3071 -2.7075 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0180 -93.8777 -103.7533 -5.7958 -5.9859 -2.4146

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