GENERAL INFO

Title: 000195677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 F 1 N 2 O 2
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: -901.199809479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0676 -0.0856 -0.3897 1.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6780 -128.7366 -108.7581 1.0507 -11.2822 7.7738

JOB |

Energies

Energy Value Units
SCF Done: -901.199729503 Eh
Zero-point correction 0.269413 Eh
Thermal correction to Energy 0.285726 Eh
Thermal correction to Enthalpy 0.286671 Eh
Thermal correction to Gibbs Free Energy 0.223233 Eh
Sum of electronic and zero-point Energies -900.930317 Eh
Sum of electronic and thermal Energies -900.914003 Eh
Sum of electronic and thermal Enthalpies -900.913059 Eh
Sum of electronic and thermal Free Energies -900.976497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0746 -0.0011 -0.3782 1.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7029 -130.8785 -106.2709 2.4614 10.9543 -4.0462

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