GENERAL INFO

Title: 000052885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33666
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: -1052.21147619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2882 0.0084 0.3284 2.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8000 -128.2112 -134.7348 -0.2772 -5.6667 5.3009

JOB |

Energies

Energy Value Units
SCF Done: -1052.21150470 Eh
Zero-point correction 0.268292 Eh
Thermal correction to Energy 0.287080 Eh
Thermal correction to Enthalpy 0.288024 Eh
Thermal correction to Gibbs Free Energy 0.217961 Eh
Sum of electronic and zero-point Energies -1051.943212 Eh
Sum of electronic and thermal Energies -1051.924425 Eh
Sum of electronic and thermal Enthalpies -1051.923481 Eh
Sum of electronic and thermal Free Energies -1051.993543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2768 0.3658 0.1627 2.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4727 -125.6503 -137.0389 -4.3798 -3.5433 -3.1054

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