GENERAL INFO

Title: 000261445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16F2N4O2
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: -1034.83703452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 0.0536 0.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3113 -116.3132 -119.6823 -2.4011 0.0089 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -1034.83701159 Eh
Zero-point correction 0.281411 Eh
Thermal correction to Energy 0.301954 Eh
Thermal correction to Enthalpy 0.302898 Eh
Thermal correction to Gibbs Free Energy 0.227402 Eh
Sum of electronic and zero-point Energies -1034.555601 Eh
Sum of electronic and thermal Energies -1034.535058 Eh
Sum of electronic and thermal Enthalpies -1034.534114 Eh
Sum of electronic and thermal Free Energies -1034.609609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 -0.0535 0.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4310 -116.1944 -119.6843 2.7674 0.0085 0.0121

Report data Creative Commons License
This HTML file Creative Commons License