GENERAL INFO

Title: 000286423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClFN4O5
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: -1695.34129953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9301 0.1826 3.7078 7.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1785 -142.2143 -155.3795 -16.1861 -9.0993 -10.8270

JOB |

Energies

Energy Value Units
SCF Done: -1695.34133876 Eh
Zero-point correction 0.277367 Eh
Thermal correction to Energy 0.301586 Eh
Thermal correction to Enthalpy 0.302530 Eh
Thermal correction to Gibbs Free Energy 0.217879 Eh
Sum of electronic and zero-point Energies -1695.063972 Eh
Sum of electronic and thermal Energies -1695.039753 Eh
Sum of electronic and thermal Enthalpies -1695.038808 Eh
Sum of electronic and thermal Free Energies -1695.123460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4696 3.9143 -2.1497 7.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7796 -144.1580 -146.8897 7.3411 -12.2877 11.9567

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