GENERAL INFO

Title: 000043128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 F 1 N 1 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: -773.099733374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3027 -1.4300 -2.4032 2.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9031 -96.3641 -102.6338 -1.0338 4.9813 3.3996

JOB |

Energies

Energy Value Units
SCF Done: -773.099703386 Eh
Zero-point correction 0.290505 Eh
Thermal correction to Energy 0.307023 Eh
Thermal correction to Enthalpy 0.307967 Eh
Thermal correction to Gibbs Free Energy 0.242694 Eh
Sum of electronic and zero-point Energies -772.809198 Eh
Sum of electronic and thermal Energies -772.792681 Eh
Sum of electronic and thermal Enthalpies -772.791737 Eh
Sum of electronic and thermal Free Energies -772.857010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3294 -2.5133 -1.2197 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7235 -95.1535 -104.1992 1.5484 4.6832 -1.6349

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