GENERAL INFO

Title: 000037371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25560
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: -1001.64153291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8418 2.6802 0.3206 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3283 -122.0013 -129.3504 -14.0392 1.3285 5.1308

JOB |

Energies

Energy Value Units
SCF Done: -1001.64152357 Eh
Zero-point correction 0.339907 Eh
Thermal correction to Energy 0.360597 Eh
Thermal correction to Enthalpy 0.361541 Eh
Thermal correction to Gibbs Free Energy 0.288708 Eh
Sum of electronic and zero-point Energies -1001.301617 Eh
Sum of electronic and thermal Energies -1001.280927 Eh
Sum of electronic and thermal Enthalpies -1001.279982 Eh
Sum of electronic and thermal Free Energies -1001.352816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8117 2.7117 -0.3214 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3320 -122.2110 -129.3472 14.2394 1.3364 -5.1742

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