GENERAL INFO

Title: 000164168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100676
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: -1054.56353921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8603 -1.4377 -3.1042 5.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4294 -112.5633 -132.6720 -4.6641 8.2339 6.1692

JOB |

Energies

Energy Value Units
SCF Done: -1054.56355813 Eh
Zero-point correction 0.311324 Eh
Thermal correction to Energy 0.331703 Eh
Thermal correction to Enthalpy 0.332647 Eh
Thermal correction to Gibbs Free Energy 0.258193 Eh
Sum of electronic and zero-point Energies -1054.252234 Eh
Sum of electronic and thermal Energies -1054.231855 Eh
Sum of electronic and thermal Enthalpies -1054.230911 Eh
Sum of electronic and thermal Free Energies -1054.305365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8522 1.1620 3.2277 5.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2693 -113.5140 -132.9941 7.3550 -8.4730 6.8902

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