GENERAL INFO

Title: 000190657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 2 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: -1051.23202791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6771 -0.8557 2.6270 4.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0299 -104.3864 -125.7657 -2.9845 8.7891 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1051.23206745 Eh
Zero-point correction 0.259767 Eh
Thermal correction to Energy 0.278838 Eh
Thermal correction to Enthalpy 0.279782 Eh
Thermal correction to Gibbs Free Energy 0.209088 Eh
Sum of electronic and zero-point Energies -1050.972300 Eh
Sum of electronic and thermal Energies -1050.953229 Eh
Sum of electronic and thermal Enthalpies -1050.952285 Eh
Sum of electronic and thermal Free Energies -1051.022980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2261 1.5130 -2.9078 4.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0315 -109.7901 -124.4537 5.3163 -11.0804 -1.5231

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