GENERAL INFO

Title: 000256084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12F2N4O2
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: -956.135641535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1095 -1.8597 -0.3715 9.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6835 -102.6393 -104.0625 -3.7618 2.2332 9.2909

JOB |

Energies

Energy Value Units
SCF Done: -956.135650202 Eh
Zero-point correction 0.221705 Eh
Thermal correction to Energy 0.239032 Eh
Thermal correction to Enthalpy 0.239977 Eh
Thermal correction to Gibbs Free Energy 0.172426 Eh
Sum of electronic and zero-point Energies -955.913945 Eh
Sum of electronic and thermal Energies -955.896618 Eh
Sum of electronic and thermal Enthalpies -955.895674 Eh
Sum of electronic and thermal Free Energies -955.963224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0936 -1.8918 -0.5555 9.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2109 -102.8430 -103.7931 -4.2666 1.3418 9.1960

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