GENERAL INFO

Title: 000009671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -813.894307129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7550 0.2423 -1.0523 13.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4820 -97.9984 -93.5403 17.3022 -3.3948 -1.5218

JOB |

Energies

Energy Value Units
SCF Done: -813.894286220 Eh
Zero-point correction 0.351802 Eh
Thermal correction to Energy 0.371484 Eh
Thermal correction to Enthalpy 0.372428 Eh
Thermal correction to Gibbs Free Energy 0.302759 Eh
Sum of electronic and zero-point Energies -813.542485 Eh
Sum of electronic and thermal Energies -813.522802 Eh
Sum of electronic and thermal Enthalpies -813.521858 Eh
Sum of electronic and thermal Free Energies -813.591527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8268 -0.3502 0.7791 12.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1834 -97.4539 -93.6119 -17.7906 2.5909 -1.2142

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