GENERAL INFO

Title: 000255615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F2N2O2
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: -845.743978501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7494 -1.3636 -2.5106 3.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9927 -93.1628 -95.3521 29.0074 -3.5948 0.0423

JOB |

Energies

Energy Value Units
SCF Done: -845.743975108 Eh
Zero-point correction 0.188527 Eh
Thermal correction to Energy 0.203784 Eh
Thermal correction to Enthalpy 0.204728 Eh
Thermal correction to Gibbs Free Energy 0.144867 Eh
Sum of electronic and zero-point Energies -845.555448 Eh
Sum of electronic and thermal Energies -845.540191 Eh
Sum of electronic and thermal Enthalpies -845.539247 Eh
Sum of electronic and thermal Free Energies -845.599108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8162 -1.6349 -2.2916 3.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1036 -95.8319 -95.3851 27.1740 -7.6977 0.4069

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