GENERAL INFO

Title: 000052884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 F 1 N 2 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: -1052.21087008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1689 -0.5690 -1.4829 2.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9700 -129.2024 -135.1634 -3.8824 -23.5373 5.5534

JOB |

Energies

Energy Value Units
SCF Done: -1052.21087429 Eh
Zero-point correction 0.268294 Eh
Thermal correction to Energy 0.286145 Eh
Thermal correction to Enthalpy 0.287090 Eh
Thermal correction to Gibbs Free Energy 0.221096 Eh
Sum of electronic and zero-point Energies -1051.942580 Eh
Sum of electronic and thermal Energies -1051.924729 Eh
Sum of electronic and thermal Enthalpies -1051.923785 Eh
Sum of electronic and thermal Free Energies -1051.989778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2544 -1.3296 -0.6136 2.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5296 -123.7938 -138.2541 -20.8144 -11.1758 -4.1367

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