GENERAL INFO

Title: 000039940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -995.958501294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0770 -2.4970 0.3676 3.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1826 -115.8384 -118.8708 -3.4801 1.6772 0.8993

JOB |

Energies

Energy Value Units
SCF Done: -995.958468993 Eh
Zero-point correction 0.242862 Eh
Thermal correction to Energy 0.260588 Eh
Thermal correction to Enthalpy 0.261532 Eh
Thermal correction to Gibbs Free Energy 0.194952 Eh
Sum of electronic and zero-point Energies -995.715607 Eh
Sum of electronic and thermal Energies -995.697881 Eh
Sum of electronic and thermal Enthalpies -995.696937 Eh
Sum of electronic and thermal Free Energies -995.763517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0534 2.5314 -0.2447 3.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7173 -115.6516 -118.6862 3.4178 -1.4847 0.9492

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