GENERAL INFO

Title: 000003365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 2 N 6 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: -1104.61908226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1464 -1.8390 -2.0996 4.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8622 -128.2568 -119.6572 7.2193 -2.8493 3.7987

JOB |

Energies

Energy Value Units
SCF Done: -1104.61903888 Eh
Zero-point correction 0.246968 Eh
Thermal correction to Energy 0.265280 Eh
Thermal correction to Enthalpy 0.266224 Eh
Thermal correction to Gibbs Free Energy 0.198210 Eh
Sum of electronic and zero-point Energies -1104.372070 Eh
Sum of electronic and thermal Energies -1104.353759 Eh
Sum of electronic and thermal Enthalpies -1104.352815 Eh
Sum of electronic and thermal Free Energies -1104.420829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3362 -1.7765 1.8448 4.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8664 -128.7603 -120.1962 -8.5944 -2.1842 -4.3055

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