GENERAL INFO

Title: 000194143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 2 N 2 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: -770.553108341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5132 -2.5075 -0.4202 3.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4468 -63.9842 -87.4710 -7.4455 4.2704 0.3189

JOB |

Energies

Energy Value Units
SCF Done: -770.553062937 Eh
Zero-point correction 0.186877 Eh
Thermal correction to Energy 0.200952 Eh
Thermal correction to Enthalpy 0.201896 Eh
Thermal correction to Gibbs Free Energy 0.146086 Eh
Sum of electronic and zero-point Energies -770.366186 Eh
Sum of electronic and thermal Energies -770.352111 Eh
Sum of electronic and thermal Enthalpies -770.351167 Eh
Sum of electronic and thermal Free Energies -770.406977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4131 2.5833 0.5316 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2108 -64.2498 -87.3898 9.0297 -3.7281 1.2642

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