GENERAL INFO

Title: 000043298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -771.886084514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6362 -3.5930 0.5543 3.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7632 -98.5128 -100.2064 -12.5265 2.9911 0.3324

JOB |

Energies

Energy Value Units
SCF Done: -771.886069975 Eh
Zero-point correction 0.265058 Eh
Thermal correction to Energy 0.282366 Eh
Thermal correction to Enthalpy 0.283310 Eh
Thermal correction to Gibbs Free Energy 0.217892 Eh
Sum of electronic and zero-point Energies -771.621012 Eh
Sum of electronic and thermal Energies -771.603704 Eh
Sum of electronic and thermal Enthalpies -771.602760 Eh
Sum of electronic and thermal Free Energies -771.668178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6557 -3.2121 -1.6833 3.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8477 -98.6155 -100.2799 10.7654 6.7179 0.1651

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