GENERAL INFO

Title: 000035922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 1 N 1 O 2
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: -1001.63445320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7546 1.7947 -1.6945 3.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2855 -126.9040 -120.4881 -12.2871 11.8732 2.6067

JOB |

Energies

Energy Value Units
SCF Done: -1001.63450363 Eh
Zero-point correction 0.339011 Eh
Thermal correction to Energy 0.359669 Eh
Thermal correction to Enthalpy 0.360613 Eh
Thermal correction to Gibbs Free Energy 0.288266 Eh
Sum of electronic and zero-point Energies -1001.295492 Eh
Sum of electronic and thermal Energies -1001.274835 Eh
Sum of electronic and thermal Enthalpies -1001.273891 Eh
Sum of electronic and thermal Free Energies -1001.346238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6935 2.1684 -1.2657 3.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5914 -128.4725 -119.7269 -14.9030 8.9392 1.2332

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