GENERAL INFO

Title: 000046455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -735.024841632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 2.1957 1.9997 2.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7739 -93.8032 -93.4518 5.3630 -5.7417 0.5463

JOB |

Energies

Energy Value Units
SCF Done: -735.024809128 Eh
Zero-point correction 0.283834 Eh
Thermal correction to Energy 0.299962 Eh
Thermal correction to Enthalpy 0.300906 Eh
Thermal correction to Gibbs Free Energy 0.240420 Eh
Sum of electronic and zero-point Energies -734.740975 Eh
Sum of electronic and thermal Energies -734.724847 Eh
Sum of electronic and thermal Enthalpies -734.723903 Eh
Sum of electronic and thermal Free Energies -734.784389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3622 -2.4413 1.6756 2.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8190 -93.7993 -93.7900 4.4274 6.5173 -0.3028

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