GENERAL INFO

Title: 000017788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 1 N 1 O 1
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: -807.635200076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8971 1.3054 -0.0121 2.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9970 -102.7238 -107.8378 19.1398 -0.0534 0.0172

JOB |

Energies

Energy Value Units
SCF Done: -807.635201517 Eh
Zero-point correction 0.229851 Eh
Thermal correction to Energy 0.244036 Eh
Thermal correction to Enthalpy 0.244980 Eh
Thermal correction to Gibbs Free Energy 0.188422 Eh
Sum of electronic and zero-point Energies -807.405351 Eh
Sum of electronic and thermal Energies -807.391165 Eh
Sum of electronic and thermal Enthalpies -807.390221 Eh
Sum of electronic and thermal Free Energies -807.446779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8990 1.3026 0.0126 2.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4306 -102.8138 -107.8378 -18.9153 -0.0597 -0.0128

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