GENERAL INFO

Title: 000218521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20F3NO
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: -1011.92116485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1260 2.6086 1.1386 3.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6026 -119.2293 -127.7308 6.1018 -3.3638 -1.3050

JOB |

Energies

Energy Value Units
SCF Done: -1011.92112211 Eh
Zero-point correction 0.322975 Eh
Thermal correction to Energy 0.344320 Eh
Thermal correction to Enthalpy 0.345264 Eh
Thermal correction to Gibbs Free Energy 0.270338 Eh
Sum of electronic and zero-point Energies -1011.598147 Eh
Sum of electronic and thermal Energies -1011.576802 Eh
Sum of electronic and thermal Enthalpies -1011.575858 Eh
Sum of electronic and thermal Free Energies -1011.650784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3628 2.5516 0.9990 3.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6224 -120.7674 -127.7882 4.5726 -5.0388 -2.2448

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