GENERAL INFO

Title: 000202127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -790.299897421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2374 0.7322 -0.2812 3.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6612 -111.5062 -99.5374 4.3444 -7.5299 1.4311

JOB |

Energies

Energy Value Units
SCF Done: -790.299793194 Eh
Zero-point correction 0.301444 Eh
Thermal correction to Energy 0.317918 Eh
Thermal correction to Enthalpy 0.318862 Eh
Thermal correction to Gibbs Free Energy 0.257204 Eh
Sum of electronic and zero-point Energies -789.998349 Eh
Sum of electronic and thermal Energies -789.981875 Eh
Sum of electronic and thermal Enthalpies -789.980931 Eh
Sum of electronic and thermal Free Energies -790.042589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1548 -1.0310 -0.2847 3.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9085 -110.7498 -99.0212 5.4640 6.7735 0.5743

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