GENERAL INFO

Title: 000036263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 F 1 N 1 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: -999.265170554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2655 -3.2178 -0.2780 4.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5323 -132.5959 -127.4720 -6.9953 19.5337 2.1321

JOB |

Energies

Energy Value Units
SCF Done: -999.265167011 Eh
Zero-point correction 0.294591 Eh
Thermal correction to Energy 0.314131 Eh
Thermal correction to Enthalpy 0.315075 Eh
Thermal correction to Gibbs Free Energy 0.244830 Eh
Sum of electronic and zero-point Energies -998.970576 Eh
Sum of electronic and thermal Energies -998.951036 Eh
Sum of electronic and thermal Enthalpies -998.950092 Eh
Sum of electronic and thermal Free Energies -999.020337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2002 -3.2644 -0.4445 4.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5823 -132.4587 -130.4101 3.4910 19.0545 -3.2348

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