GENERAL INFO

Title: 000170155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 3 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: -1118.18959666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5320 3.4835 -1.9521 4.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1204 -107.0783 -121.8147 18.1655 -9.5463 -1.0480

JOB |

Energies

Energy Value Units
SCF Done: -1118.18960077 Eh
Zero-point correction 0.215260 Eh
Thermal correction to Energy 0.233412 Eh
Thermal correction to Enthalpy 0.234356 Eh
Thermal correction to Gibbs Free Energy 0.167739 Eh
Sum of electronic and zero-point Energies -1117.974341 Eh
Sum of electronic and thermal Energies -1117.956189 Eh
Sum of electronic and thermal Enthalpies -1117.955245 Eh
Sum of electronic and thermal Free Energies -1118.021862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6942 -3.3554 -1.9592 4.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2568 -105.0022 -122.2656 17.2243 9.1200 1.0317

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