GENERAL INFO

Title: 000039658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 F 2 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: -909.117670091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 0.7127 -2.5125 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0616 -119.6366 -101.9965 3.9999 -3.6757 -2.3422

JOB |

Energies

Energy Value Units
SCF Done: -909.117707140 Eh
Zero-point correction 0.265076 Eh
Thermal correction to Energy 0.283045 Eh
Thermal correction to Enthalpy 0.283990 Eh
Thermal correction to Gibbs Free Energy 0.216084 Eh
Sum of electronic and zero-point Energies -908.852631 Eh
Sum of electronic and thermal Energies -908.834662 Eh
Sum of electronic and thermal Enthalpies -908.833718 Eh
Sum of electronic and thermal Free Energies -908.901623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4169 0.8282 2.3050 3.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9427 -119.3306 -102.7931 -3.7089 -5.4636 2.0506

Report data Creative Commons License
This HTML file Creative Commons License