GENERAL INFO

Title: 000067616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -711.871939710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 0.4091 -4.9623 5.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9349 -98.9859 -82.7537 -11.0199 8.0467 3.3946

JOB |

Energies

Energy Value Units
SCF Done: -711.871888602 Eh
Zero-point correction 0.245961 Eh
Thermal correction to Energy 0.261184 Eh
Thermal correction to Enthalpy 0.262128 Eh
Thermal correction to Gibbs Free Energy 0.199627 Eh
Sum of electronic and zero-point Energies -711.625927 Eh
Sum of electronic and thermal Energies -711.610705 Eh
Sum of electronic and thermal Enthalpies -711.609761 Eh
Sum of electronic and thermal Free Energies -711.672261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7022 0.8287 -4.8690 5.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7079 -95.4034 -86.0243 -9.6267 -9.6882 -6.6184

Report data Creative Commons License
This HTML file Creative Commons License