GENERAL INFO

Title: 000035375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 F 3 N 1 O 4
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: -1350.30588764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6749 -1.6161 -3.0412 3.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7961 -136.0250 -146.4502 -0.9338 -8.4218 3.8021

JOB |

Energies

Energy Value Units
SCF Done: -1350.30580281 Eh
Zero-point correction 0.331266 Eh
Thermal correction to Energy 0.355966 Eh
Thermal correction to Enthalpy 0.356911 Eh
Thermal correction to Gibbs Free Energy 0.273547 Eh
Sum of electronic and zero-point Energies -1349.974537 Eh
Sum of electronic and thermal Energies -1349.949836 Eh
Sum of electronic and thermal Enthalpies -1349.948892 Eh
Sum of electronic and thermal Free Energies -1350.032255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8487 -1.8887 2.7711 3.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1884 -134.2169 -148.3120 -1.9327 -8.0567 -3.1775

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