GENERAL INFO

Title: 000206430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11FN2O2
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: -936.832480083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1603 2.3512 1.7275 3.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0550 -100.5067 -113.6391 -1.2628 -6.9069 3.8201

JOB |

Energies

Energy Value Units
SCF Done: -936.832446643 Eh
Zero-point correction 0.228082 Eh
Thermal correction to Energy 0.244296 Eh
Thermal correction to Enthalpy 0.245241 Eh
Thermal correction to Gibbs Free Energy 0.181506 Eh
Sum of electronic and zero-point Energies -936.604364 Eh
Sum of electronic and thermal Energies -936.588150 Eh
Sum of electronic and thermal Enthalpies -936.587206 Eh
Sum of electronic and thermal Free Energies -936.650941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4694 1.9288 1.9954 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2875 -102.2152 -112.6626 -4.4972 -7.7225 4.1953

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