GENERAL INFO

Title: 000160578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 F 1 N 5 O 13 P 3
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: -2763.12787117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6924 4.6606 -3.5642 13.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4198 -220.8599 -206.6145 -4.5722 -22.1149 -8.6075

JOB |

Energies

Energy Value Units
SCF Done: -2763.12785467 Eh
Zero-point correction 0.301939 Eh
Thermal correction to Energy 0.334691 Eh
Thermal correction to Enthalpy 0.335635 Eh
Thermal correction to Gibbs Free Energy 0.235873 Eh
Sum of electronic and zero-point Energies -2762.825916 Eh
Sum of electronic and thermal Energies -2762.793164 Eh
Sum of electronic and thermal Enthalpies -2762.792220 Eh
Sum of electronic and thermal Free Energies -2762.891981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5604 -0.1043 3.4081 13.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5989 -219.9134 -208.3392 -2.8483 -16.4865 16.9480

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