GENERAL INFO

Title: 000255614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8F2N2O
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: -693.284759543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2515 -3.8188 -0.0127 3.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7755 -77.3574 -76.9531 15.9827 0.0301 -0.0131

JOB |

Energies

Energy Value Units
SCF Done: -693.284727197 Eh
Zero-point correction 0.151888 Eh
Thermal correction to Energy 0.163745 Eh
Thermal correction to Enthalpy 0.164689 Eh
Thermal correction to Gibbs Free Energy 0.113891 Eh
Sum of electronic and zero-point Energies -693.132839 Eh
Sum of electronic and thermal Energies -693.120982 Eh
Sum of electronic and thermal Enthalpies -693.120038 Eh
Sum of electronic and thermal Free Energies -693.170836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1236 -3.8251 0.0098 3.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7300 -78.3891 -76.9526 -15.3450 0.0285 0.0039

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