GENERAL INFO

Title: 000104432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 F 1 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: -735.031082220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2242 -2.4496 -0.0134 3.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5024 -101.5143 -97.9114 7.5569 -2.6390 1.3999

JOB |

Energies

Energy Value Units
SCF Done: -735.031115391 Eh
Zero-point correction 0.281100 Eh
Thermal correction to Energy 0.298308 Eh
Thermal correction to Enthalpy 0.299252 Eh
Thermal correction to Gibbs Free Energy 0.235172 Eh
Sum of electronic and zero-point Energies -734.750015 Eh
Sum of electronic and thermal Energies -734.732808 Eh
Sum of electronic and thermal Enthalpies -734.731864 Eh
Sum of electronic and thermal Free Energies -734.795944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9192 -2.6859 0.2187 3.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7193 -99.5117 -97.2636 -8.1316 -1.5952 0.3346

Report data Creative Commons License
This HTML file Creative Commons License