GENERAL INFO

Title: 000019682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 F 1 N 1 O 3
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: -963.827456369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3452 -0.5933 0.0605 1.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8697 -126.3480 -119.0683 -15.4544 -5.0110 -0.7465

JOB |

Energies

Energy Value Units
SCF Done: -963.827464380 Eh
Zero-point correction 0.345435 Eh
Thermal correction to Energy 0.366943 Eh
Thermal correction to Enthalpy 0.367888 Eh
Thermal correction to Gibbs Free Energy 0.292857 Eh
Sum of electronic and zero-point Energies -963.482029 Eh
Sum of electronic and thermal Energies -963.460521 Eh
Sum of electronic and thermal Enthalpies -963.459577 Eh
Sum of electronic and thermal Free Energies -963.534607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3972 -0.4387 -0.1428 1.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1341 -129.4191 -119.1873 11.0302 -2.5900 1.1598

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