GENERAL INFO

Title: 000093605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -866.449437741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1551 0.4003 1.7669 3.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1668 -116.1771 -107.4501 -2.8371 -1.3038 4.5624

JOB |

Energies

Energy Value Units
SCF Done: -866.449493666 Eh
Zero-point correction 0.314992 Eh
Thermal correction to Energy 0.332166 Eh
Thermal correction to Enthalpy 0.333110 Eh
Thermal correction to Gibbs Free Energy 0.268690 Eh
Sum of electronic and zero-point Energies -866.134501 Eh
Sum of electronic and thermal Energies -866.117328 Eh
Sum of electronic and thermal Enthalpies -866.116383 Eh
Sum of electronic and thermal Free Energies -866.180803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1335 -0.3322 -1.8172 3.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1833 -117.9558 -105.8089 2.9239 -2.5874 -0.5560

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