GENERAL INFO

Title: 000181430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 1 N 1 O 3
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: -998.340706505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7949 -2.8747 1.0944 3.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5058 -122.6899 -125.5552 0.4772 1.2047 -9.5314

JOB |

Energies

Energy Value Units
SCF Done: -998.340700462 Eh
Zero-point correction 0.287325 Eh
Thermal correction to Energy 0.306770 Eh
Thermal correction to Enthalpy 0.307714 Eh
Thermal correction to Gibbs Free Energy 0.239130 Eh
Sum of electronic and zero-point Energies -998.053376 Eh
Sum of electronic and thermal Energies -998.033930 Eh
Sum of electronic and thermal Enthalpies -998.032986 Eh
Sum of electronic and thermal Free Energies -998.101571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8839 2.8563 0.9871 3.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2462 -122.1065 -125.9429 -0.1269 -0.8773 9.7642

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