GENERAL INFO

Title: 000064090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 F 1 N 2 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: -1054.59772758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2205 3.3590 0.8699 5.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6172 -141.5312 -127.9655 -7.5500 10.2822 0.9774

JOB |

Energies

Energy Value Units
SCF Done: -1054.59773826 Eh
Zero-point correction 0.310512 Eh
Thermal correction to Energy 0.331300 Eh
Thermal correction to Enthalpy 0.332245 Eh
Thermal correction to Gibbs Free Energy 0.259099 Eh
Sum of electronic and zero-point Energies -1054.287226 Eh
Sum of electronic and thermal Energies -1054.266438 Eh
Sum of electronic and thermal Enthalpies -1054.265494 Eh
Sum of electronic and thermal Free Energies -1054.338639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2700 3.2020 -1.1712 5.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2749 -141.6862 -127.8976 9.5761 9.3251 0.5660

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