GENERAL INFO

Title: 000132044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 F 1 N 2 O 6 P 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: -1429.38578400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0031 0.6415 3.0498 4.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3486 -130.6848 -144.3767 11.1935 1.8727 0.1389

JOB |

Energies

Energy Value Units
SCF Done: -1429.38575144 Eh
Zero-point correction 0.276599 Eh
Thermal correction to Energy 0.298932 Eh
Thermal correction to Enthalpy 0.299876 Eh
Thermal correction to Gibbs Free Energy 0.221264 Eh
Sum of electronic and zero-point Energies -1429.109153 Eh
Sum of electronic and thermal Energies -1429.086820 Eh
Sum of electronic and thermal Enthalpies -1429.085875 Eh
Sum of electronic and thermal Free Energies -1429.164488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9101 1.4303 -2.8664 4.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8454 -131.3924 -143.4469 -11.5787 0.0136 3.3608

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